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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Detected and Quantified

Creation Date

2014-09-22 19:35:35 UTC

Update Date

2021-09-07 17:05:38 UTC

HMDB ID

HMDB0061732

Secondary Accession Numbers

HMDB61732

Metabolite Identification

Common Name

Bromodichloromethane

Description

Bromodichloromethane, also known as dichlorobromomethane or monobromodichloromethane, is classified as a member of the trihalomethanes. Trihalomethanes are organic compounds in which exactly three of the four hydrogen atoms of methane (CH4) are replaced by halogen atoms. Bromodichloromethane is a colorless, nonflammable liquid. Small amounts are formed naturally by algae in the oceans. Some of it will dissolve in water, but it readily evaporates into air. Only small quantities of bromodichloromethane are produced in the United States. The small quantities that are produced are used in laboratories or to make other chemicals. However, most bromodichloromethane is formed as a by-product when chlorine is added to drinking water to kill bacteria. Bromodichloromethane has been formerly used as a flame retardant, and a solvent for fats and waxes and because of its high density for mineral separation. Now it is only used as a reagent or intermediate in organic chemistry. Bromodichloromethane can also occur in municipally-treated drinking water as a by-product of the chlorine disinfection process.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

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

Chemical Formula

CHBrCl₂

Average Molecular Weight

163.829

Monoisotopic Molecular Weight

161.863868093

IUPAC Name

bromodichloromethane

Traditional Name

bromodichloromethane

CAS Registry Number

Not Available

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 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (HMDB: HMDB0061732)

Cellular substructure

Source

Exogenous

Exogenous (HMDB: HMDB0061732)

Process

Naturally occurring process

Biological process

Biochemical pathway

Physiological pathway

Base excision repair (HMDB: HMDB0061732)

Role

Environmental role

Environmental contaminant (HMDB: HMDB0061732)

Industrial application

Reagent (HMDB: HMDB0061732)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
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	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	121.963	30932474
DeepCCS	[M-H]-	120.069	30932474
DeepCCS	[M-2H]-	155.49	30932474
DeepCCS	[M+Na]+	129.715	30932474
AllCCS	[M+H]+	132.8	32859911
AllCCS	[M+H-H2O]+	129.0	32859911
AllCCS	[M+NH4]+	136.4	32859911
AllCCS	[M+Na]+	137.4	32859911
AllCCS	[M-H]-	171.5	32859911
AllCCS	[M+Na-2H]-	178.3	32859911
AllCCS	[M+HCOO]-	185.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Bromodichloromethane	ClC(Cl)Br	1134.2	Standard polar	33892256
Bromodichloromethane	ClC(Cl)Br	674.9	Standard non polar	33892256
Bromodichloromethane	ClC(Cl)Br	708.4	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental GC-MS	GC-MS Spectrum - Bromodichloromethane EI-B (Non-derivatized)	splash10-001r-9000000000-de1bb40194eeb1bf9907	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Bromodichloromethane EI-B (Non-derivatized)	splash10-001r-9000000000-de1bb40194eeb1bf9907	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Bromodichloromethane GC-MS (Non-derivatized) - 70eV, Positive	splash10-03gi-3900000000-9de0da3b87fb1f20e3ff	2017-09-20	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Bromodichloromethane GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Bromodichloromethane GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
MS	Mass Spectrum (Electron Ionization)	splash10-001r-9100000000-b2e46516785a7a8f560f	2014-09-20	Not Available	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bromodichloromethane 10V, Positive-QTOF	splash10-03di-0900000000-8ef23e21f8f4813b51e6	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bromodichloromethane 20V, Positive-QTOF	splash10-03di-0900000000-8ef23e21f8f4813b51e6	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bromodichloromethane 40V, Positive-QTOF	splash10-03di-0900000000-8ef23e21f8f4813b51e6	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bromodichloromethane 10V, Negative-QTOF	splash10-03di-0900000000-e3d4fe36e96396a07d02	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bromodichloromethane 20V, Negative-QTOF	splash10-03di-0900000000-e3d4fe36e96396a07d02	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bromodichloromethane 40V, Negative-QTOF	splash10-03di-0900000000-e3d4fe36e96396a07d02	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bromodichloromethane 10V, Negative-QTOF	splash10-03di-0900000000-4b11c37dcb56c4b40fd7	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bromodichloromethane 20V, Negative-QTOF	splash10-03di-0900000000-4b11c37dcb56c4b40fd7	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bromodichloromethane 40V, Negative-QTOF	splash10-03di-0900000000-4b11c37dcb56c4b40fd7	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bromodichloromethane 10V, Positive-QTOF	splash10-03di-0900000000-65bf6e5a938d8e464fdf	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bromodichloromethane 20V, Positive-QTOF	splash10-03di-0900000000-65bf6e5a938d8e464fdf	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bromodichloromethane 40V, Positive-QTOF	splash10-0059-4900000000-4eee0c0cce4942321e60	2021-09-22	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected and Quantified	0.00000885 (0.00000678-0.0000115) uM	Adult (>18 years old)	Not Specified	Normal	National Health a...	details
Blood	Detected and Quantified	0.00000751 (0.0000058-0.00000971) uM	Children (1-13 years old)	Not Specified	Normal	National Health a...	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

C14708

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Bromodichloromethane

METLIN ID

Not Available

PubChem Compound

6359

PDB ID

Not Available

ChEBI ID

34591

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for Bromodichloromethane (HMDB0061732)

MOL for HMDB0061732 (Bromodichloromethane)

3D MOL for HMDB0061732 (Bromodichloromethane)

3D SDF for HMDB0061732 (Bromodichloromethane)

3D-SDF for HMDB0061732 (Bromodichloromethane)

PDB for HMDB0061732 (Bromodichloromethane)

3D PDB for HMDB0061732 (Bromodichloromethane)

SMILES for HMDB0061732 (Bromodichloromethane)

INCHI for HMDB0061732 (Bromodichloromethane)

Structure for HMDB0061732 (Bromodichloromethane)

3D Structure for HMDB0061732 (Bromodichloromethane)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra