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Showing metabocard for Bromodichloromethane (HMDB0061732)

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Record Information
Version5.0
StatusDetected and Quantified
Creation Date2014-09-22 19:35:35 UTC
Update Date2021-09-07 17:05:38 UTC
HMDB IDHMDB0061732
Secondary Accession Numbers
  • HMDB61732
Metabolite Identification
Common NameBromodichloromethane
DescriptionBromodichloromethane, 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
Data?1563866225
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0061732 (Bromodichloromethane)


  Mrv1652305271900042D          

  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 Cl  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 HMDB0061732 (Bromodichloromethane)

HMDB0061732
     RDKit          3D
Bromodichloromethane
  5  4  0  0  0  0  0  0  0  0999 V2000
   -1.1988   -1.2006   -0.4945 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0401    0.0092    0.1280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4573    1.6282   -0.4784 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.7743   -0.4416   -0.3994 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0781    0.0049    1.2442 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 HMDB0061732 (Bromodichloromethane)


  Mrv1652305271900042D          

  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 Cl  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>
HMDB0061732

> <DATABASE_NAME>
hmdb

> <SMILES>
ClC(Cl)Br

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

> <INCHI_KEY>
FMWLUWPQPKEARP-UHFFFAOYSA-N

> <FORMULA>
CHBrCl2

> <MOLECULAR_WEIGHT>
163.829

> <EXACT_MASS>
161.863868093

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
9.596123580527454

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
bromodichloromethane

> <ALOGPS_LOGP>
1.85

> <JCHEM_LOGP>
1.9756733469999999

> <ALOGPS_LOGS>
-1.39

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
24.1758

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.70e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
bromodichloromethane

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0061732 (Bromodichloromethane)

HMDB0061732
     RDKit          3D
Bromodichloromethane
  5  4  0  0  0  0  0  0  0  0999 V2000
   -1.1988   -1.2006   -0.4945 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0401    0.0092    0.1280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4573    1.6282   -0.4784 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.7743   -0.4416   -0.3994 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0781    0.0049    1.2442 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
Download

PDB for HMDB0061732 (Bromodichloromethane)

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 Cl   UNK     0       2.310  -1.334   0.000  0.00  0.00          Cl+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 HMDB0061732 (Bromodichloromethane)

COMPND    HMDB0061732
HETATM    1 CL1  UNL     1      -1.199  -1.201  -0.494  1.00  0.00          CL  
HETATM    2  C1  UNL     1      -0.040   0.009   0.128  1.00  0.00           C  
HETATM    3 CL2  UNL     1      -0.457   1.628  -0.478  1.00  0.00          CL  
HETATM    4 BR1  UNL     1       1.774  -0.442  -0.399  1.00  0.00          BR  
HETATM    5  H1  UNL     1      -0.078   0.005   1.244  1.00  0.00           H  
CONECT    1    2
CONECT    2    3    4    5
END
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SMILES for HMDB0061732 (Bromodichloromethane)

ClC(Cl)Br
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INCHI for HMDB0061732 (Bromodichloromethane)

InChI=1S/CHBrCl2/c2-1(3)4/h1H
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
CHBRCL2ChEBI
DichlorobromomethaneChEBI
DichloromonobromomethaneChEBI
MonobromodichloromethaneChEBI
Bromodichloromethane, ion(1-)HMDB
Bromodichloromethane, 14C-labeledHMDB
Chemical FormulaCHBrCl2
Average Molecular Weight163.829
Monoisotopic Molecular Weight161.863868093
IUPAC Namebromodichloromethane
Traditional Namebromodichloromethane
CAS Registry NumberNot Available
SMILES
ClC(Cl)Br
InChI Identifier
InChI=1S/CHBrCl2/c2-1(3)4/h1H
InChI KeyFMWLUWPQPKEARP-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 location
Process
Naturally occurring process
Role
Indirect biological roleIndustrial application
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
PropertyValueSource
logP1.85ALOGPS
logP1.98ChemAxon
logS-1.4ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity24.18 m³·mol⁻¹ChemAxon
Polarizability9.6 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]+121.96330932474
DeepCCS[M-H]-120.06930932474
DeepCCS[M-2H]-155.4930932474
DeepCCS[M+Na]+129.71530932474
AllCCS[M+H]+132.832859911
AllCCS[M+H-H2O]+129.032859911
AllCCS[M+NH4]+136.432859911
AllCCS[M+Na]+137.432859911
AllCCS[M-H]-171.532859911
AllCCS[M+Na-2H]-178.332859911
AllCCS[M+HCOO]-185.832859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
BromodichloromethaneClC(Cl)Br1134.2Standard polar33892256
BromodichloromethaneClC(Cl)Br674.9Standard non polar33892256
BromodichloromethaneClC(Cl)Br708.4Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - Bromodichloromethane EI-B (Non-derivatized)splash10-001r-9000000000-de1bb40194eeb1bf99072017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Bromodichloromethane EI-B (Non-derivatized)splash10-001r-9000000000-de1bb40194eeb1bf99072018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Bromodichloromethane GC-MS (Non-derivatized) - 70eV, Positivesplash10-03gi-3900000000-9de0da3b87fb1f20e3ff2017-09-20Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Bromodichloromethane GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Bromodichloromethane GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
MSMass Spectrum (Electron Ionization)splash10-001r-9100000000-b2e46516785a7a8f560f2014-09-20Not AvailableView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Bromodichloromethane 10V, Positive-QTOFsplash10-03di-0900000000-8ef23e21f8f4813b51e62016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Bromodichloromethane 20V, Positive-QTOFsplash10-03di-0900000000-8ef23e21f8f4813b51e62016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Bromodichloromethane 40V, Positive-QTOFsplash10-03di-0900000000-8ef23e21f8f4813b51e62016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Bromodichloromethane 10V, Negative-QTOFsplash10-03di-0900000000-e3d4fe36e96396a07d022016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Bromodichloromethane 20V, Negative-QTOFsplash10-03di-0900000000-e3d4fe36e96396a07d022016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Bromodichloromethane 40V, Negative-QTOFsplash10-03di-0900000000-e3d4fe36e96396a07d022016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Bromodichloromethane 10V, Negative-QTOFsplash10-03di-0900000000-4b11c37dcb56c4b40fd72021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Bromodichloromethane 20V, Negative-QTOFsplash10-03di-0900000000-4b11c37dcb56c4b40fd72021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Bromodichloromethane 40V, Negative-QTOFsplash10-03di-0900000000-4b11c37dcb56c4b40fd72021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Bromodichloromethane 10V, Positive-QTOFsplash10-03di-0900000000-65bf6e5a938d8e464fdf2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Bromodichloromethane 20V, Positive-QTOFsplash10-03di-0900000000-65bf6e5a938d8e464fdf2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Bromodichloromethane 40V, Positive-QTOFsplash10-0059-4900000000-4eee0c0cce4942321e602021-09-22Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected and Quantified0.00000885 (0.00000678-0.0000115) uMAdult (>18 years old)Not SpecifiedNormal
    • National Health a...
 details
BloodDetected and Quantified0.00000751 (0.0000058-0.00000971) uMChildren (1-13 years old)Not SpecifiedNormal
    • National Health a...
 details
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 IDNot Available
KEGG Compound IDC14708
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkBromodichloromethane
METLIN IDNot Available
PubChem Compound6359
PDB IDNot Available
ChEBI ID34591
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 ReferencesNot Available