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Showing metabocard for Dibromodichloromethane (HMDB0061733)

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Record Information
Version5.0
StatusDetected and Quantified
Creation Date2014-09-22 19:35:39 UTC
Update Date2022-03-07 03:17:46 UTC
HMDB IDHMDB0061733
Secondary Accession Numbers
  • HMDB61733
Metabolite Identification
Common NameDibromodichloromethane
DescriptionDibromodichloromethane belongs to the class of organic compounds known as halomethanes. These are organic compounds in which at least one of the four hydrogen atoms of methane (CH4) are replaced by halogen atoms. Dibromodichloromethane is possibly neutral. Dibromodichloromethane is a potentially toxic compound.
Structure
Data?1563866225
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0061733 (Dibromodichloromethane)


  Mrv0541 08291400292D          

  5  4  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
    0.8250   -0.8250    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.8250    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.0000    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
  5  1  1  0  0  0  0
M  END
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3D MOL for HMDB0061733 (Dibromodichloromethane)

HMDB0061733
     RDKit          3D
Dibromodichloromethane
  5  4  0  0  0  0  0  0  0  0999 V2000
   -1.1785   -0.8428   -1.0744 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0213   -0.0349    0.0103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3225   -0.5680    1.6714 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.2845    1.8726   -0.1281 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.8067   -0.4269   -0.4792 Br  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 HMDB0061733 (Dibromodichloromethane)


  Mrv0541 08291400292D          

  5  4  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
    0.8250   -0.8250    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.8250    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.0000    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
  5  1  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0061733

> <DATABASE_NAME>
hmdb

> <SMILES>
ClC(Cl)(Br)Br

> <INCHI_IDENTIFIER>
InChI=1S/CBr2Cl2/c2-1(3,4)5

> <INCHI_KEY>
IHUREIPXVFKEDT-UHFFFAOYSA-N

> <FORMULA>
CBr2Cl2

> <MOLECULAR_WEIGHT>
242.725

> <EXACT_MASS>
239.774380708

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
12.657804530956007

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
dibromodichloromethane

> <ALOGPS_LOGP>
2.73

> <JCHEM_LOGP>
3.296707858333333

> <ALOGPS_LOGS>
-2.44

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
2.3038

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.74e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methane, dibromodichloro-

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0061733 (Dibromodichloromethane)

HMDB0061733
     RDKit          3D
Dibromodichloromethane
  5  4  0  0  0  0  0  0  0  0999 V2000
   -1.1785   -0.8428   -1.0744 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0213   -0.0349    0.0103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3225   -0.5680    1.6714 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.2845    1.8726   -0.1281 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.8067   -0.4269   -0.4792 Br  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 HMDB0061733 (Dibromodichloromethane)

HEADER    PROTEIN                                 29-AUG-14   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-AUG-14         0                                  
HETATM    1  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    2 Br   UNK     0       1.540  -1.540   0.000  0.00  0.00          Br+0
HETATM    3 Br   UNK     0       1.540   1.540   0.000  0.00  0.00          Br+0
HETATM    4 Cl   UNK     0       3.080  -0.000   0.000  0.00  0.00          Cl+0
HETATM    5 Cl   UNK     0       0.000   0.000   0.000  0.00  0.00          Cl+0
CONECT    1    2    3    4    5                                             
CONECT    2    1                                                            
CONECT    3    1                                                            
CONECT    4    1                                                            
CONECT    5    1                                                            
MASTER        0    0    0    0    0    0    0    0    5    0    8    0
END
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3D PDB for HMDB0061733 (Dibromodichloromethane)

COMPND    HMDB0061733
HETATM    1 CL1  UNL     1      -1.178  -0.843  -1.074  1.00  0.00          CL  
HETATM    2  C1  UNL     1      -0.021  -0.035   0.010  1.00  0.00           C  
HETATM    3 CL2  UNL     1      -0.322  -0.568   1.671  1.00  0.00          CL  
HETATM    4 BR1  UNL     1      -0.284   1.873  -0.128  1.00  0.00          BR  
HETATM    5 BR2  UNL     1       1.807  -0.427  -0.479  1.00  0.00          BR  
CONECT    1    2
CONECT    2    3    4    5
END
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SMILES for HMDB0061733 (Dibromodichloromethane)

ClC(Cl)(Br)Br
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INCHI for HMDB0061733 (Dibromodichloromethane)

InChI=1S/CBr2Cl2/c2-1(3,4)5
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View in JSmolView Stereo Labels
SynonymsNot Available
Chemical FormulaCBr2Cl2
Average Molecular Weight242.725
Monoisotopic Molecular Weight239.774380708
IUPAC Namedibromodichloromethane
Traditional Namemethane, dibromodichloro-
CAS Registry NumberNot Available
SMILES
ClC(Cl)(Br)Br
InChI Identifier
InChI=1S/CBr2Cl2/c2-1(3,4)5
InChI KeyIHUREIPXVFKEDT-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as halomethanes. These are organic compounds in which at least one of the four hydrogen atoms of methane (CH4) are replaced by halogen atoms.
KingdomOrganic compounds
Super ClassOrganohalogen compounds
ClassAlkyl halides
Sub ClassHalomethanes
Direct ParentHalomethanes
Alternative Parents
Substituents
  • Halomethane
  • Hydrocarbon derivative
  • Organochloride
  • Organobromide
  • Alkyl chloride
  • Alkyl bromide
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
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
PropertyValueSource
logP2.73ALOGPS
logP3.3ChemAxon
logS-2.4ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity2.3 m³·mol⁻¹ChemAxon
Polarizability12.66 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]+124.63930932474
DeepCCS[M-H]-122.74430932474
DeepCCS[M-2H]-158.19830932474
DeepCCS[M+Na]+132.66830932474
AllCCS[M+H]+120.632859911
AllCCS[M+H-H2O]+117.232859911
AllCCS[M+NH4]+123.732859911
AllCCS[M+Na]+124.632859911
AllCCS[M-H]-152.832859911
AllCCS[M+Na-2H]-158.532859911
AllCCS[M+HCOO]-164.632859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Predicted by Siyang on May 30, 202216.4786 minutes33406817
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid2104.9 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid775.9 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid307.0 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid611.3 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid402.0 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid678.8 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid862.7 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)799.1 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid1328.4 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid538.2 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1511.6 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid614.2 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid592.4 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate1020.6 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA462.0 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water429.3 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
DibromodichloromethaneClC(Cl)(Br)Br1227.7Standard polar33892256
DibromodichloromethaneClC(Cl)(Br)Br840.6Standard non polar33892256
DibromodichloromethaneClC(Cl)(Br)Br859.5Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Dibromodichloromethane GC-MS (Non-derivatized) - 70eV, Positivesplash10-08fu-0490000000-07bde2417a2c49bff9632017-09-20Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Dibromodichloromethane GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dibromodichloromethane 10V, Positive-QTOFsplash10-0006-0090000000-1bffcc289aea3c2046a62016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dibromodichloromethane 20V, Positive-QTOFsplash10-0006-0090000000-1bffcc289aea3c2046a62016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dibromodichloromethane 40V, Positive-QTOFsplash10-0006-0090000000-1bffcc289aea3c2046a62016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dibromodichloromethane 10V, Negative-QTOFsplash10-000i-0090000000-b3b5c2932337c69f43062016-08-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dibromodichloromethane 20V, Negative-QTOFsplash10-000i-0090000000-b3b5c2932337c69f43062016-08-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dibromodichloromethane 40V, Negative-QTOFsplash10-000i-0090000000-b3b5c2932337c69f43062016-08-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dibromodichloromethane 10V, Positive-QTOFsplash10-0006-0090000000-a82b422430b7285aecc32021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dibromodichloromethane 20V, Positive-QTOFsplash10-0006-0090000000-a82b422430b7285aecc32021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dibromodichloromethane 40V, Positive-QTOFsplash10-0gvo-0390000000-fb82b189c6b122db62e82021-09-24Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected and Quantified0.00000357 (0.00000215-0.00000593) uMAdult (>18 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 IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound11659
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 ReferencesNot Available