ContaminantDB: Bromodichloromethane

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2014-08-29 04:48:46 UTC

Update Date

2016-10-28 10:01:05 UTC

Accession Number

CHEM002953

Identification

Common Name

Bromodichloromethane

Class

Small Molecule

Description

Bromodichloromethane is a trihalomethane with formula CHBrCl2.

Contaminant Sources

Clean Air Act Chemicals
Disinfection Byproducts
HPV EPA Chemicals
IARC Carcinogens Group 2B
T3DB toxins
ToxCast & Tox21 Chemicals

Contaminant Type

Bromide Compound
Industrial/Workplace Toxin
Organic Compound
Organobromide
Organochloride
Pollutant
Synthetic Compound

Chemical Structure

MOL SDF 3D-SDF PDB SMILES InChI View 3D Structure

Synonyms

Value	Source
CHBRCL2	ChEBI
Dichlorobromomethane	ChEBI
Dichloromonobromomethane	ChEBI
Monobromodichloromethane	ChEBI
Bromodichloromethane, ion(1-)	HMDB
Bromodichloromethane, 14C-labeled	HMDB

Chemical Formula

CHBrCl₂

Average Molecular Mass

163.829 g/mol

Monoisotopic Mass

161.864 g/mol

CAS Registry Number

75-27-4

IUPAC Name

bromodichloromethane

Traditional Name

bromodichloromethane

SMILES

ClC(Cl)Br

InChI Identifier

InChI=1S/CHBrCl2/c2-1(3)4/h1H

InChI Key

FMWLUWPQPKEARP-UHFFFAOYSA-N

Chemical Taxonomy

Description

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.

Kingdom

Organic compounds

Super Class

Organohalogen compounds

Class

Alkyl halides

Sub Class

Halomethanes

Direct Parent

Trihalomethanes

Alternative Parents

Substituents

Trihalomethane
Hydrocarbon derivative
Organochloride
Organobromide
Alkyl chloride
Alkyl bromide
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

one-carbon compound (CHEBI:34591 )
bromoalkane (CHEBI:34591 )
chloroalkane (CHEBI:34591 )

Biological Properties

Status

Detected and Not Quantified

Origin

Exogenous

Cellular Locations

Cytoplasm
Cytosol
Extracellular
Microsome

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Name	SMPDB Link	KEGG Link
Base excision repair	Not Available	map03410

Applications

reagent

Biological Roles

Not Available

Chemical Roles

environmental contaminant

Physical Properties

State

Liquid

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	-57°C
Boiling Point	90°C
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	6.7 g/L	ALOGPS
logP	1.85	ALOGPS
logP	1.98	ChemAxon
logS	-1.4	ALOGPS
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	0 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	24.18 m³·mol⁻¹	ChemAxon
Polarizability	9.6 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-001r-9000000000-de1bb40194eeb1bf9907	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-001r-9000000000-de1bb40194eeb1bf9907	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-03gi-3900000000-9de0da3b87fb1f20e3ff	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03di-0900000000-8ef23e21f8f4813b51e6	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03di-0900000000-8ef23e21f8f4813b51e6	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-03di-0900000000-8ef23e21f8f4813b51e6	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03di-0900000000-e3d4fe36e96396a07d02	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-03di-0900000000-e3d4fe36e96396a07d02	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-03di-0900000000-e3d4fe36e96396a07d02	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03di-0900000000-4b11c37dcb56c4b40fd7	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-03di-0900000000-4b11c37dcb56c4b40fd7	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-03di-0900000000-4b11c37dcb56c4b40fd7	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03di-0900000000-65bf6e5a938d8e464fdf	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03di-0900000000-65bf6e5a938d8e464fdf	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0059-4900000000-4eee0c0cce4942321e60	Spectrum
MS	Mass Spectrum (Electron Ionization)	splash10-001r-9100000000-b2e46516785a7a8f560f	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum

Toxicity Profile

Route of Exposure

Not Available

Mechanism of Toxicity

Not Available

Metabolism

Not Available

Toxicity Values

Not Available

Lethal Dose

Not Available

Carcinogenicity (IARC Classification)

2B, possibly carcinogenic to humans. (1)

Uses/Sources

Not Available

Minimum Risk Level

Not Available

Health Effects

Not Available

Symptoms

Not Available

Treatment

Not Available

Concentrations

Not Available

External Links

DrugBank ID

Not Available

HMDB ID

HMDB0061732

FooDB ID

Not Available

Phenol Explorer ID

Not Available

KNApSAcK ID

Not Available

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Bromodichloromethane

Chemspider ID

Not Available

ChEBI ID

34591

PubChem Compound ID

6359

Kegg Compound ID

C14708

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

1. https://www.ncbi.nlm.nih.gov/pubmed/?term=23446885

2. https://www.ncbi.nlm.nih.gov/pubmed/?term=24001804

3. https://www.ncbi.nlm.nih.gov/pubmed/?term=24647036

Bromodichloromethane (CHEM002953)

Structure for CHEM002953: Bromodichloromethane