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Showing metabocard for Dibromochloromethane (HMDB0059903)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2013-03-07 21:35:52 UTC
Update Date2022-03-07 03:17:38 UTC
HMDB IDHMDB0059903
Secondary Accession Numbers
  • HMDB59903
Metabolite Identification
Common NameDibromochloromethane
DescriptionDibromochloromethane, also known as chlorodibromomethane, 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. Dibromochloromethane is possibly neutral. Dibromochloromethane is a potentially toxic compound. In humans and laboratory animals, dibromochloromethane (and bromoform) are generally absorbed quickly. If required provide artificial respiration. If necessary, the person should shower and change contaminated clothing and shoes, and then must seek medical attention. Dibromochloromethane (and bromoform) are thought to be metabolized by at least two route-independent pathways: oxidation by cytochrome P-450 mixed function oxidase system and conjugation via glutathione S-transferase. Some studies in animals indicate that exposure to high doses of dibromochloromethane may also lead to liver and the kidney injury within a short period of time. Exposure to dibromochloromethane leads to central nervous system depression, which is probably the chief cause of death in acute exposures. Dibromochloromethane is oxidized into trihalomethanol by the cytochrome P-450 mixed function oxidase system of liver. After ingestion, excretion occurs primarily by exhalation of the compound or of CO2. Trihalomethanol then decomposes by loss of hydrogen and halide ions to yield the dihalocarbonyl (an analogue of phosgene), which is a highly reactive molecule, and may undergo a number of reactions, including direct reaction with cellular nucleophiles to yield covalent adducts, reaction with two moles of glutathione (GSH) to yield CO and oxidized glutathione (GSSG), and hydrolysis to yield CO2. Rinse mouth with water (never give anything by mouth to an unconscious person). EYES: irrigate opened eyes for several minutes under running water. Seek immediate medical advice.
Structure
Data?1563865989
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0059903 (Dibromochloromethane)

  Mrv1652305271900092D          

  4  3  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
    1.2375    0.7145    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  1  1  0  0  0  0
M  END
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3D MOL for HMDB0059903 (Dibromochloromethane)

HMDB0059903
     RDKit          3D
Dibromochloromethane
  5  4  0  0  0  0  0  0  0  0999 V2000
   -0.0379    1.6383   -0.5647 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0022    0.0205    0.1587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5460   -0.9467   -0.4473 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.6373   -0.8460   -0.3933 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0557    0.1339    1.2466 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
M  END
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3D SDF for HMDB0059903 (Dibromochloromethane)

  Mrv1652305271900092D          

  4  3  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
    1.2375    0.7145    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  1  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0059903

> <DATABASE_NAME>
hmdb

> <SMILES>
ClC(Br)Br

> <INCHI_IDENTIFIER>
InChI=1S/CHBr2Cl/c2-1(3)4/h1H

> <INCHI_KEY>
GATVIKZLVQHOMN-UHFFFAOYSA-N

> <FORMULA>
CHBr2Cl

> <MOLECULAR_WEIGHT>
208.28

> <EXACT_MASS>
205.813353033

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
10.67724191523788

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
dibromo(chloro)methane

> <ALOGPS_LOGP>
2.17

> <JCHEM_LOGP>
2.1260461803333333

> <ALOGPS_LOGS>
-1.64

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
26.984299999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.76e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dibromochloromethane

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0059903 (Dibromochloromethane)

HMDB0059903
     RDKit          3D
Dibromochloromethane
  5  4  0  0  0  0  0  0  0  0999 V2000
   -0.0379    1.6383   -0.5647 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0022    0.0205    0.1587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5460   -0.9467   -0.4473 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.6373   -0.8460   -0.3933 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0557    0.1339    1.2466 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
M  END
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PDB for HMDB0059903 (Dibromochloromethane)

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       2.310   1.334   0.000  0.00  0.00          Br+0
HETATM    3 Br   UNK     0       2.310  -1.334   0.000  0.00  0.00          Br+0
HETATM    4 Cl   UNK     0       0.000   0.000   0.000  0.00  0.00          Cl+0
CONECT    1    2    3    4                                                  
CONECT    2    1                                                            
CONECT    3    1                                                            
CONECT    4    1                                                            
MASTER        0    0    0    0    0    0    0    0    4    0    6    0
END
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3D PDB for HMDB0059903 (Dibromochloromethane)

COMPND    HMDB0059903
HETATM    1 CL1  UNL     1      -0.038   1.638  -0.565  1.00  0.00          CL  
HETATM    2  C1  UNL     1       0.002   0.020   0.159  1.00  0.00           C  
HETATM    3 BR1  UNL     1      -1.546  -0.947  -0.447  1.00  0.00          BR  
HETATM    4 BR2  UNL     1       1.637  -0.846  -0.393  1.00  0.00          BR  
HETATM    5  H1  UNL     1      -0.056   0.134   1.247  1.00  0.00           H  
CONECT    1    2
CONECT    2    3    4    5
END
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SMILES for HMDB0059903 (Dibromochloromethane)

ClC(Br)Br
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INCHI for HMDB0059903 (Dibromochloromethane)

InChI=1S/CHBr2Cl/c2-1(3)4/h1H
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
ChlorodibromomethaneHMDB
Dibromo(chloro)methaneHMDB
Dibromo-chloro-methaneHMDB
DibromochloromethaneKEGG
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
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.
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 effectNot Available
Disposition
Biological locationSource
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
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
FooDB 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
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References