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Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2013-03-07 21:35:52 UTC
Update Date2019-07-23 07:13:09 UTC
HMDB IDHMDB0059903
Secondary Accession Numbers
  • HMDB59903
Metabolite Identification
Common NameDibromochloromethane
DescriptionDibromochloromethane belongs to the family of Organochlorides. These are organic compounds containing a chlorine atom
Structure
Data?1563865989
Synonyms
ValueSource
ChlorodibromomethaneHMDB
dibromo(chloro)MethaneHMDB
dibromo-chloro-MethaneHMDB
Chemical FormulaCHBr2Cl
Average Molecular Weight208.28
Monoisotopic Molecular Weight205.813353033
IUPAC Namedibromo(chloro)methane
Traditional Namedibromochloromethane
CAS Registry NumberNot Available
SMILES
ClC(Br)Br
InChI Identifier
InChI=1S/CHBr2Cl/c2-1(3)4/h1H
InChI KeyGATVIKZLVQHOMN-UHFFFAOYSA-N
Chemical Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as trihalomethanes. These are organic compounds in which exactly three of the four hydrogen atoms of methane (CH4) are replaced by halogen atoms.
KingdomOrganic compounds
Super ClassOrganohalogen compounds
ClassAlkyl halides
Sub ClassHalomethanes
Direct ParentTrihalomethanes
Alternative Parents
Substituents
  • Trihalomethane
  • Hydrocarbon derivative
  • Organochloride
  • Organobromide
  • Alkyl chloride
  • Alkyl bromide
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Physiological effect

Health effect:

Disposition

Source:

Route of exposure:

Biological location:

Process

Industrial process:

Role

Environmental role:

Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
Water Solubility4.76 g/LALOGPS
logP2.17ALOGPS
logP2.13ChemAxon
logS-1.6ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity26.98 m³·mol⁻¹ChemAxon
Polarizability10.68 ųChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectrum TypeDescriptionSplash KeyView
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-004i-5900000000-0a5bd838330dc26d5a35JSpectraViewer | MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-004i-5900000000-0a5bd838330dc26d5a35JSpectraViewer | MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0adi-0960000000-88b94675ee64d5a1fa39JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-0090000000-331858b80ef37cc92b57JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-0090000000-331858b80ef37cc92b57JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-0090000000-331858b80ef37cc92b57JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-0090000000-23f04d542b2a35b2e302JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0udi-0090000000-23f04d542b2a35b2e302JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0udi-0090000000-23f04d542b2a35b2e302JSpectraViewer | MoNA
MSMass Spectrum (Electron Ionization)splash10-004i-3900000000-2bd815439d7061bd9aa2JSpectraViewer | MoNA
1D NMR1H NMR SpectrumNot AvailableJSpectraViewer
1D NMR13C NMR SpectrumNot AvailableJSpectraViewer
Biological Properties
Cellular Locations
  • Membrane (predicted from logP)
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
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID29036
KEGG Compound IDC14692
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkDibromochloromethane
METLIN IDNot Available
PubChem Compound31296
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Aguilera-Herrador E, Lucena R, Cardenas S, Valcarcel M: Determination of trihalomethanes in waters by ionic liquid-based single drop microextraction/gas chromatographic/mass spectrometry. J Chromatogr A. 2008 Oct 31;1209(1-2):76-82. doi: 10.1016/j.chroma.2008.09.030. Epub 2008 Sep 13. [PubMed:18817919 ]
  2. Panyakapo M, Soontornchai S, Paopuree P: Cancer risk assessment from exposure to trihalomethanes in tap water and swimming pool water. J Environ Sci (China). 2008;20(3):372-8. [PubMed:18595407 ]
  3. Chowdhury S, Champagne P, James McLellan P: Investigating effects of bromide ions on trihalomethanes and developing model for predicting bromodichloromethane in drinking water. Water Res. 2010 Apr;44(7):2349-59. doi: 10.1016/j.watres.2009.12.042. Epub 2010 Jan 6. [PubMed:20080279 ]
  4. Padhi RK, Sowmya M, Mohanty AK, Bramha SN, Satpathy KK: Formation and speciation characteristics of brominated trihalomethanes in seawater chlorination. Water Environ Res. 2012 Nov;84(11):2003-9. [PubMed:23356015 ]
  5. Ye B, Wang W, Yang L, Wei J, E X: Formation and modeling of disinfection by-products in drinking water of six cities in China. J Environ Monit. 2011 May;13(5):1271-5. doi: 10.1039/c0em00795a. Epub 2011 Mar 18. [PubMed:21416099 ]
  6. Carter JM, Moran MJ, Zogorski JS, Price CV: Factors associated with sources, transport, and fate of chloroform and three other trihalomethanes in untreated groundwater used for drinking water. Environ Sci Technol. 2012 Aug 7;46(15):8189-97. doi: 10.1021/es301839p. Epub 2012 Jul 25. [PubMed:22799526 ]
  7. Hansen KM, Zortea R, Piketty A, Vega SR, Andersen HR: Photolytic removal of DBPs by medium pressure UV in swimming pool water. Sci Total Environ. 2013 Jan 15;443:850-6. doi: 10.1016/j.scitotenv.2012.11.064. Epub 2012 Dec 14. [PubMed:23247288 ]
  8. Yamamoto K, Mori Y: Simulating distribution of trihalomethane in tap water in the area receiving a combination of advanced treated water and conventionally treated different source water: 1998, 1999 and 2002 data on Osaka Prefecture and its surrounding cities, Japan. Bull Environ Contam Toxicol. 2009 Nov;83(5):677-80. doi: 10.1007/s00128-009-9777-6. Epub 2009 May 28. [PubMed:19475326 ]
  9. Silva ZI, Rebelo MH, Silva MM, Alves AM, Cabral Mda C, Almeida AC, Aguiar FR, de Oliveira AL, Nogueira AC, Pinhal HR, Aguiar PM, Cardoso AS: Trihalomethanes in Lisbon indoor swimming pools: occurrence, determining factors, and health risk classification. J Toxicol Environ Health A. 2012;75(13-15):878-92. doi: 10.1080/15287394.2012.690706. [PubMed:22788374 ]
  10. Villanueva CM, Castano-Vinyals G, Moreno V, Carrasco-Turigas G, Aragones N, Boldo E, Ardanaz E, Toledo E, Altzibar JM, Zaldua I, Azpiroz L, Goni F, Tardon A, Molina AJ, Martin V, Lopez-Rojo C, Jimenez-Moleon JJ, Capelo R, Gomez-Acebo I, Peiro R, Ripoll M, Gracia-Lavedan E, Nieuwenhujsen MJ, Rantakokko P, Goslan EH, Pollan M, Kogevinas M: Concentrations and correlations of disinfection by-products in municipal drinking water from an exposure assessment perspective. Environ Res. 2012 Apr;114:1-11. doi: 10.1016/j.envres.2012.02.002. Epub 2012 Mar 20. [PubMed:22436294 ]
  11. Zhang L, Xu L, Zeng Q, Zhang SH, Xie H, Liu AL, Lu WQ: Comparison of DNA damage in human-derived hepatoma line (HepG2) exposed to the fifteen drinking water disinfection byproducts using the single cell gel electrophoresis assay. Mutat Res. 2012 Jan 24;741(1-2):89-94. doi: 10.1016/j.mrgentox.2011.11.004. Epub 2011 Nov 16. [PubMed:22108252 ]
  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. Silva LK, Backer LC, Ashley DL, Gordon SM, Brinkman MC, Nuckols JR, Wilkes CR, Blount BC: The influence of physicochemical properties on the internal dose of trihalomethanes in humans following a controlled showering exposure. J Expo Sci Environ Epidemiol. 2013 Jan-Feb;23(1):39-45. doi: 10.1038/jes.2012.80. Epub 2012 Jul 25. [PubMed:22829048 ]
  14. Cervera MI, Beltran J, Lopez FJ, Hernandez F: Determination of volatile organic compounds in water by headspace solid-phase microextraction gas chromatography coupled to tandem mass spectrometry with triple quadrupole analyzer. Anal Chim Acta. 2011 Oct 17;704(1-2):87-97. doi: 10.1016/j.aca.2011.08.012. Epub 2011 Aug 11. [PubMed:21907025 ]
  15. Jakubowska N, Henkelmann B, Schramm KW, Namiesnik J: Optimization of a novel procedure for determination of VOCs in water and human urine samples based on SBSE coupled with TD-GC-HRMS. J Chromatogr Sci. 2009 Sep;47(8):689-93. [PubMed:19772746 ]