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Showing metabocard for Bromoform (HMDB0062089)

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Record Information
Version5.0
StatusDetected and Quantified
Creation Date2015-01-30 22:02:56 UTC
Update Date2021-09-07 17:05:39 UTC
HMDB IDHMDB0062089
Secondary Accession Numbers
  • HMDB62089
Metabolite Identification
Common NameBromoform
DescriptionBromoform, also known as Tribromomethane or Methyl tribromide, 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. Trace amounts of 1,2-dibromoethane occur naturally in the ocean, where it is formed probably by algae and kelp. Bromoform is formally rated as an unfounded non-carcinogenic (IARC 3) potentially toxic compound. Exposure to bromoform may occur from the consumption of chlorinated drinking water. The acute (short-term) effects from inhalation or ingestion of high levels of bromoform in humans and animals consist of nervous system effects such as the slowing down of brain functions, and injury to the liver and kidney. Chronic (long-term) animal studies indicate effects on the liver, kidney, and central nervous system (CNS) from oral exposure to bromoform. Human data are considered inadequate in providing evidence of cancer by exposure to bromoform, while animal data indicate that long-term oral exposure can cause liver and intestinal tumors. Bromoform has been classified as a Group B2, probable human carcinogen. Most of the bromoform that enters the environment is formed as disinfection byproducts known as the trihalomethanes when chlorine is added to drinking water or swimming pools to kill bacteria. In the past, it was used as a solvent, sedative and flame retardant, but now it is mainly used as a laboratory reagent. Bromine is a halogen element with the symbol Br and atomic number 35. Diatomic bromine does not occur naturally, but bromine salts can be found in crustal rock. Bromoform is a pale yellow liquid at room temperature, with a high refractive index, very high density, and sweet odor is similar to that of chloroform.
Structure
Data?1563866265
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0062089 (Bromoform)


  Mrv1652305271900042D          

  4  3  0  0  0  0            999 V2000
    1.2375    0.7145    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    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
    0.0000    0.0000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
M  END
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3D MOL for HMDB0062089 (Bromoform)

HMDB0062089
     RDKit          3D
Bromoform
  5  4  0  0  0  0  0  0  0  0999 V2000
   -1.4533   -1.1180   -0.4682 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0043   -0.0018    0.1535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2356    1.8140   -0.4589 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.6829   -0.6813   -0.4766 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.0103   -0.0129    1.2501 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 HMDB0062089 (Bromoform)


  Mrv1652305271900042D          

  4  3  0  0  0  0            999 V2000
    1.2375    0.7145    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    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
    0.0000    0.0000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0062089

> <DATABASE_NAME>
hmdb

> <SMILES>
BrC(Br)Br

> <INCHI_IDENTIFIER>
InChI=1S/CHBr3/c2-1(3)4/h1H

> <INCHI_KEY>
DIKBFYAXUHHXCS-UHFFFAOYSA-N

> <FORMULA>
CHBr3

> <MOLECULAR_WEIGHT>
252.731

> <EXACT_MASS>
249.762837973

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
11.763028012399705

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
tribromomethane

> <ALOGPS_LOGP>
2.50

> <JCHEM_LOGP>
2.276419013666666

> <ALOGPS_LOGS>
-2.13

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
29.792799999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.88e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tribromomethane

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0062089 (Bromoform)

HMDB0062089
     RDKit          3D
Bromoform
  5  4  0  0  0  0  0  0  0  0999 V2000
   -1.4533   -1.1180   -0.4682 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0043   -0.0018    0.1535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2356    1.8140   -0.4589 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.6829   -0.6813   -0.4766 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.0103   -0.0129    1.2501 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 HMDB0062089 (Bromoform)

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 Br   UNK     0       2.310   1.334   0.000  0.00  0.00          Br+0
HETATM    2  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    3 Br   UNK     0       2.310  -1.334   0.000  0.00  0.00          Br+0
HETATM    4 Br   UNK     0       0.000   0.000   0.000  0.00  0.00          Br+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2                                                            
MASTER        0    0    0    0    0    0    0    0    4    0    6    0
END
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3D PDB for HMDB0062089 (Bromoform)

COMPND    HMDB0062089
HETATM    1 BR1  UNL     1      -1.453  -1.118  -0.468  1.00  0.00          BR  
HETATM    2  C1  UNL     1      -0.004  -0.002   0.154  1.00  0.00           C  
HETATM    3 BR2  UNL     1      -0.236   1.814  -0.459  1.00  0.00          BR  
HETATM    4 BR3  UNL     1       1.683  -0.681  -0.477  1.00  0.00          BR  
HETATM    5  H1  UNL     1       0.010  -0.013   1.250  1.00  0.00           H  
CONECT    1    2
CONECT    2    3    4    5
END
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SMILES for HMDB0062089 (Bromoform)

BrC(Br)Br
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INCHI for HMDB0062089 (Bromoform)

InChI=1S/CHBr3/c2-1(3)4/h1H
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View in JSmolView Stereo Labels
Synonyms
ValueSource
CHBR3ChEBI
Methyl tribromideChEBI
TribrommethanChEBI
TribromomethaneChEBI
Chemical FormulaCHBr3
Average Molecular Weight252.731
Monoisotopic Molecular Weight249.762837973
IUPAC Nametribromomethane
Traditional Nametribromomethane
CAS Registry NumberNot Available
SMILES
BrC(Br)Br
InChI Identifier
InChI=1S/CHBr3/c2-1(3)4/h1H
InChI KeyDIKBFYAXUHHXCS-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
  • Organobromide
  • Alkyl bromide
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Biological location
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
PropertyValueSource
Water Solubility1.88 g/LALOGPS
logP2.5ALOGPS
logP2.28ChemAxon
logS-2.1ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity29.79 m³·mol⁻¹ChemAxon
Polarizability11.76 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]+121.21730932474
DeepCCS[M-H]-119.33830932474
DeepCCS[M-2H]-154.73230932474
DeepCCS[M+Na]+128.75730932474
AllCCS[M+H]+135.032859911
AllCCS[M+H-H2O]+131.832859911
AllCCS[M+NH4]+138.132859911
AllCCS[M+Na]+138.932859911
AllCCS[M-H]-201.232859911
AllCCS[M+Na-2H]-208.032859911
AllCCS[M+HCOO]-215.532859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
BromoformBrC(Br)Br1414.4Standard polar33892256
BromoformBrC(Br)Br852.9Standard non polar33892256
BromoformBrC(Br)Br890.6Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Bromoform GC-MS (Non-derivatized) - 70eV, Positivesplash10-0uk9-0690000000-cf918f4ef5ff0fffbc1c2017-09-20Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Bromoform GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Bromoform GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
MSMass Spectrum (Electron Ionization)splash10-00di-3910000000-f32fccd20ffca8d205452014-09-20Not AvailableView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Bromoform 10V, Positive-QTOFsplash10-0udi-0090000000-dd030734cf7764ec810c2016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Bromoform 20V, Positive-QTOFsplash10-0udi-0090000000-dd030734cf7764ec810c2016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Bromoform 40V, Positive-QTOFsplash10-0udi-0090000000-dd030734cf7764ec810c2016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Bromoform 10V, Negative-QTOFsplash10-0002-0090000000-1cb844658b3e1f33d0cb2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Bromoform 20V, Negative-QTOFsplash10-0002-0090000000-1cb844658b3e1f33d0cb2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Bromoform 40V, Negative-QTOFsplash10-0002-0090000000-1cb844658b3e1f33d0cb2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Bromoform 10V, Negative-QTOFsplash10-0002-0090000000-7cd37b79b938cbc67c932021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Bromoform 20V, Negative-QTOFsplash10-0002-0090000000-7cd37b79b938cbc67c932021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Bromoform 40V, Negative-QTOFsplash10-0002-0090000000-7cd37b79b938cbc67c932021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Bromoform 10V, Positive-QTOFsplash10-0udi-0090000000-1e545b3590d9774376022021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Bromoform 20V, Positive-QTOFsplash10-0udi-0090000000-1e545b3590d9774376022021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Bromoform 40V, Positive-QTOFsplash10-00di-0900000000-50890b507068e41b64232021-09-23Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected and Quantified0.0000062 (0.0000042-0.0000091) uMAdult (>18 years old)Not SpecifiedNormal
    • National Health a...
 details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDDB03054
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDC14707
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkBromoform
METLIN IDNot Available
PubChem Compound5558
PDB IDNot Available
ChEBI ID38682
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