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Showing metabocard for Bromomethane (HMDB0031524)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:43:50 UTC
Update Date2022-03-07 02:53:01 UTC
HMDB IDHMDB0031524
Secondary Accession Numbers
  • HMDB31524
Metabolite Identification
Common NameBromomethane
DescriptionPrincipally used as an insecticidal and nemacidal fumigant, especially for soil and agricultural produce. Also used as a solvent for extraction of plant oils The chemical compound bromomethane, commonly known as methyl bromide, is an organobromine compound with formula CH3Br. This colorless, odorless, nonflammable gas is produced both industrially and particularly biologically. It is a recognized ozone-depleting chemical. It was used extensively as a pesticide until being phased out by most countries in the early 2000s
Structure
Data?1593544709
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0031524 (Bromomethane)


  Mrv1652305271900042D          

  2  1  0  0  0  0            999 V2000
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
M  END
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3D MOL for HMDB0031524 (Bromomethane)

HMDB0031524
     RDKit          3D
Bromomethane
  5  4  0  0  0  0  0  0  0  0999 V2000
   -0.1716   -0.0130    0.0087 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7662   -0.0020   -0.0444 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.5816   -0.5535   -0.8626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5235    1.0386   -0.0585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4895   -0.4701    0.9568 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  1  0
M  END
Download

3D SDF for HMDB0031524 (Bromomethane)


  Mrv1652305271900042D          

  2  1  0  0  0  0            999 V2000
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0031524

> <DATABASE_NAME>
hmdb

> <SMILES>
CBr

> <INCHI_IDENTIFIER>
InChI=1S/CH3Br/c1-2/h1H3

> <INCHI_KEY>
GZUXJHMPEANEGY-UHFFFAOYSA-N

> <FORMULA>
CH3Br

> <MOLECULAR_WEIGHT>
94.939

> <EXACT_MASS>
93.941812743

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
5.589527603959984

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
bromomethane

> <ALOGPS_LOGP>
0.68

> <JCHEM_LOGP>
1.0215100499999998

> <ALOGPS_LOGS>
-0.52

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
14.2958

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.86e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl bromide

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0031524 (Bromomethane)

HMDB0031524
     RDKit          3D
Bromomethane
  5  4  0  0  0  0  0  0  0  0999 V2000
   -0.1716   -0.0130    0.0087 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7662   -0.0020   -0.0444 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.5816   -0.5535   -0.8626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5235    1.0386   -0.0585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4895   -0.4701    0.9568 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  1  0
M  END
Download

PDB for HMDB0031524 (Bromomethane)

HEADER    PROTEIN                                 27-MAY-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-MAY-19         0                                  
HETATM    1  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    2 Br   UNK     0       0.000   0.000   0.000  0.00  0.00          Br+0
CONECT    1    2                                                            
CONECT    2    1                                                            
MASTER        0    0    0    0    0    0    0    0    2    0    2    0
END
Download

3D PDB for HMDB0031524 (Bromomethane)

COMPND    HMDB0031524
HETATM    1  C1  UNL     1      -0.172  -0.013   0.009  1.00  0.00           C  
HETATM    2 BR1  UNL     1       1.766  -0.002  -0.044  1.00  0.00          BR  
HETATM    3  H1  UNL     1      -0.582  -0.553  -0.863  1.00  0.00           H  
HETATM    4  H2  UNL     1      -0.524   1.039  -0.059  1.00  0.00           H  
HETATM    5  H3  UNL     1      -0.489  -0.470   0.957  1.00  0.00           H  
CONECT    1    2    3    4    5
END
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SMILES for HMDB0031524 (Bromomethane)

CBr
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INCHI for HMDB0031524 (Bromomethane)

InChI=1S/CH3Br/c1-2/h1H3
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
BrommethanChEBI
CH3BRChEBI
EmbafumeChEBI
MeBrChEBI
Methyl bromideChEBI
MethylbromidChEBI
MonobrommethanChEBI
MonobromomethaneChEBI
BercemaHMDB
BMMHMDB
Brom-methanHMDB
Brom-O-gasHMDB
Brom-O-gas methyl bromide soil fumigantHMDB
Brom-O-gazHMDB
Brom-O-solHMDB
Bromo-methaneHMDB
BromometanoHMDB
Bromur di metileHMDB
Bromure de methyleHMDB
Bromuro di metileHMDB
BroommethaanHMDB
CelfumeHMDB
ChlorodibromomethaneHMDB
CurafumeHMDB
Dawson 100HMDB
Detia gas ex-mHMDB
Dow fume MC2HMDB
DowfumeHMDB
Dowfume MC-2HMDB
Dowfume MC-2 fumigantHMDB
Dowfume MC-2 soil fumigantHMDB
Dowfume MC-2RHMDB
Dowfume MC-33HMDB
Drexel plant bed gasHMDB
EDCOHMDB
Fumigant-1HMDB
Fumigant-1 (obs.)HMDB
Halon 1001HMDB
HaltoxHMDB
IscobromeHMDB
KayafumeHMDB
m-b-c FumigantHMDB
MBHMDB
MBC Soil fumigantHMDB
MBC-33 Soil fumigantHMDB
MBXHMDB
Meb RHMDB
Merth-O-gasHMDB
MetafumeHMDB
Meth-O-gasHMDB
MethogasHMDB
Methyl bromide as a structural fumigantHMDB
Methyl bromide rodent fumigant (with chloropicrin)HMDB
Methyl bromide, 14C-labeledHMDB
Methyl bromide, bsi, iso, jmafHMDB
Methyl fumeHMDB
MethylbromideHMDB
Metylu bromekHMDB
PestmasterHMDB
Pestmaster (obs.)HMDB
Pestmaster soil fumigant-1HMDB
ProfumeHMDB
Profume (obs.)HMDB
R 40b1HMDB
Rfdfif@HMDB
RotoxHMDB
Superior methyl bromide-2HMDB
TerabolHMDB
Terr-O-cide IIHMDB
Terr-O-gasHMDB
Terr-O-gas 100HMDB
Terr-O-gas 67HMDB
Tri-bromHMDB
ZytoxHMDB
Chemical FormulaCH3Br
Average Molecular Weight94.939
Monoisotopic Molecular Weight93.941812743
IUPAC Namebromomethane
Traditional Namemethyl bromide
CAS Registry Number74-83-9
SMILES
CBr
InChI Identifier
InChI=1S/CH3Br/c1-2/h1H3
InChI KeyGZUXJHMPEANEGY-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as halomethanes. These are organic compounds in which at least one of the four hydrogen atoms of methane (CH4) are replaced by halogen atoms.
KingdomOrganic compounds
Super ClassOrganohalogen compounds
ClassAlkyl halides
Sub ClassHalomethanes
Direct ParentHalomethanes
Alternative Parents
Substituents
  • Halomethane
  • Hydrocarbon derivative
  • Organobromide
  • Alkyl bromide
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Not AvailableNot Available
Physical Properties
StateLiquid
Experimental Molecular Properties
PropertyValueReference
Melting Point-93.7 °CNot Available
Boiling Point3.50 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility15.2 mg/mL at 25 °CNot Available
LogP1.19Not Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility28.6 g/LALOGPS
logP0.68ALOGPS
logP1.02ChemAxon
logS-0.52ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity14.3 m³·mol⁻¹ChemAxon
Polarizability5.59 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+113.35530932474
DeepCCS[M-H]-111.5430932474
DeepCCS[M-2H]-146.76430932474
DeepCCS[M+Na]+120.39230932474
AllCCS[M+H]+135.132859911
AllCCS[M+H-H2O]+130.832859911
AllCCS[M+NH4]+139.132859911
AllCCS[M+Na]+140.232859911
AllCCS[M-H]-267.332859911
AllCCS[M+Na-2H]-277.932859911
AllCCS[M+HCOO]-289.432859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
BromomethaneCBr863.1Standard polar33892256
BromomethaneCBr397.5Standard non polar33892256
BromomethaneCBr406.8Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - Bromomethane EI-B (Non-derivatized)splash10-0007-9000000000-745f8b23626d21db04f32017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Bromomethane EI-B (Non-derivatized)splash10-0007-9000000000-745f8b23626d21db04f32018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Bromomethane GC-MS (Non-derivatized) - 70eV, Positivesplash10-0007-9000000000-7942af0aaf6970a66f152017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Bromomethane GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Bromomethane GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
MSMass Spectrum (Electron Ionization)splash10-0007-9000000000-169ac2e004c3655205b02014-09-20Not AvailableView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Bromomethane 10V, Positive-QTOFsplash10-0006-9000000000-489f85dffd44526b6faf2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Bromomethane 20V, Positive-QTOFsplash10-0006-9000000000-489f85dffd44526b6faf2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Bromomethane 40V, Positive-QTOFsplash10-0006-9000000000-489f85dffd44526b6faf2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Bromomethane 10V, Negative-QTOFsplash10-0006-9000000000-8cbdea03c774de7d15ba2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Bromomethane 20V, Negative-QTOFsplash10-0006-9000000000-8cbdea03c774de7d15ba2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Bromomethane 40V, Negative-QTOFsplash10-0006-9000000000-8cbdea03c774de7d15ba2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Bromomethane 10V, Positive-QTOFsplash10-0006-9000000000-7cb72c4b41f7b99ed2612021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Bromomethane 20V, Positive-QTOFsplash10-0006-9000000000-7cb72c4b41f7b99ed2612021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Bromomethane 40V, Positive-QTOFsplash10-0006-9000000000-7cb72c4b41f7b99ed2612021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Bromomethane 10V, Negative-QTOFsplash10-0006-9000000000-e800a553de932a2e14db2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Bromomethane 20V, Negative-QTOFsplash10-0006-9000000000-e800a553de932a2e14db2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Bromomethane 40V, Negative-QTOFsplash10-0006-9000000000-e800a553de932a2e14db2021-09-24Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB008126
KNApSAcK IDNot Available
Chemspider ID6083
KEGG Compound IDC18447
BioCyc IDCPD-12221
BiGG IDNot Available
Wikipedia LinkBromomethane
METLIN IDNot Available
PubChem Compound6323
PDB IDBMM
ChEBI ID39275
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1225721
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Zhao RS, Lao WJ, Xu XB: Headspace liquid-phase microextraction of trihalomethanes in drinking water and their gas chromatographic determination. Talanta. 2004 Mar 10;62(4):751-6. doi: 10.1016/j.talanta.2003.09.035. [PubMed:18969359 ]
  2. Mouly D, Joulin E, Rosin C, Beaudeau P, Zeghnoun A, Olszewski-Ortar A, Munoz JF, Welte B, Joyeux M, Seux R, Montiel A, Rodriguez MJ: Variations in trihalomethane levels in three French water distribution systems and the development of a predictive model. Water Res. 2010 Oct;44(18):5168-79. doi: 10.1016/j.watres.2010.06.028. Epub 2010 Jun 19. [PubMed:20663536 ]
  3. Graham EA: LATE POISONING WITH CHLOROFORM AND OTHER ALKYL HALIDES IN RELATIONSHIP TO THE HALOGEN ACIDS FORMED BY THEIR CHEMICAL DISSOCIATION. J Exp Med. 1915 Jul 1;22(1):48-75. [PubMed:19867902 ]
  4. Langfermann C, Klementz D, Sierts-Herrmann A, Poschadel B, Sagunski H, Hosch C, Horn K, Reichmuth C, Baur X: [Study on the potential impact of bromomethane on medicinal products following simulated container fumigation]. Bundesgesundheitsblatt Gesundheitsforschung Gesundheitsschutz. 2007 Apr;50(4):492-9. [PubMed:17387439 ]
  5. FREW WD: Rectal tribrom-ethanol (avertin, bromethol) in eclamptic toxaemia. Can Med Assoc J. 1953 Sep;69(3):254-7. [PubMed:13082465 ]
  6. Catto C, Charest-Tardif G, Rodriguez M, Tardif R: Accounting for the impact of short-term variations in the levels of trihalomethane in drinking water on exposure assessment for epidemiological purposes. Part II: biological aspects. J Expo Sci Environ Epidemiol. 2013 Jan-Feb;23(1):60-6. doi: 10.1038/jes.2012.88. Epub 2012 Sep 12. [PubMed:22968351 ]
  7. Wang GS, Deng YC, Lin TF: Cancer risk assessment from trihalomethanes in drinking water. Sci Total Environ. 2007 Nov 15;387(1-3):86-95. Epub 2007 Aug 28. [PubMed:17727920 ]
  8. Narotsky MG, Best DS, McDonald A, Godin EA, Hunter ES 3rd, Simmons JE: Pregnancy loss and eye malformations in offspring of F344 rats following gestational exposure to mixtures of regulated trihalomethanes and haloacetic acids. Reprod Toxicol. 2011 Jan;31(1):59-65. doi: 10.1016/j.reprotox.2010.08.002. Epub 2010 Sep 17. [PubMed:20850520 ]
  9. Rodrigues PM, Esteves da Silva JC, Antunes MC: Factorial analysis of the trihalomethanes formation in water disinfection using chlorine. Anal Chim Acta. 2007 Jul 9;595(1-2):266-74. Epub 2006 Dec 23. [PubMed:17606009 ]
  10. Zsolnai T: [Tribrom-nitromethan--a new disinfectant of high efficiency (author's transl)]. Zentralbl Bakteriol Orig A. 1973 Oct;224(4):496-502. [PubMed:4150117 ]
  11. Saghir SA, Ghanayem BI, Schultz IR: Kinetics of trihalogenated acetic acid metabolism and isoform specificity in liver microsomes. Int J Toxicol. 2011 Oct;30(5):551-61. doi: 10.1177/1091581811414213. Epub 2011 Sep 20. [PubMed:21933969 ]
  12. Weaver WA, Li J, Wen Y, Johnston J, Blatchley MR, Blatchley ER 3rd: Volatile disinfection by-product analysis from chlorinated indoor swimming pools. Water Res. 2009 Jul;43(13):3308-18. doi: 10.1016/j.watres.2009.04.035. Epub 2009 May 3. [PubMed:19501873 ]
  13. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .