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Showing metabocard for Carbon tetrachloride (HMDB0031330)

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Record Information
Version5.0
StatusDetected and Quantified
Creation Date2012-09-11 17:42:21 UTC
Update Date2022-03-07 02:52:55 UTC
HMDB IDHMDB0031330
Secondary Accession Numbers
  • HMDB31330
Metabolite Identification
Common NameCarbon tetrachloride
DescriptionCarbon tetrachloride, also known as kohlenstofftetrachlorid or tetrachloromethane, 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. Carbon tetrachloride is formally rated as a possible carcinogen (by IARC 2B) and is also a potentially toxic compound. Based on a literature review a significant number of articles have been published on Carbon tetrachloride.
Structure
Data?1563862110
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0031330 (Carbon tetrachloride)


  Mrv1652305271900052D          

  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 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.8250    0.0000 Cl  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 HMDB0031330 (Carbon tetrachloride)

HMDB0031330
     RDKit          3D
Carbon tetrachloride
  5  4  0  0  0  0  0  0  0  0999 V2000
    1.3839   -1.0134   -0.4589 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0034   -0.0032   -0.0166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2888   -0.1148   -1.2187 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.5561    1.6645    0.1499 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.6479   -0.5332    1.5443 Cl  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 HMDB0031330 (Carbon tetrachloride)


  Mrv1652305271900052D          

  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 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.8250    0.0000 Cl  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>
HMDB0031330

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/CCl4/c2-1(3,4)5

> <INCHI_KEY>
VZGDMQKNWNREIO-UHFFFAOYSA-N

> <FORMULA>
CCl4

> <MOLECULAR_WEIGHT>
153.823

> <EXACT_MASS>
151.875410828

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
10.504360531549995

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
tetrachloromethane

> <ALOGPS_LOGP>
2.64

> <JCHEM_LOGP>
2.9966022856666665

> <ALOGPS_LOGS>
-1.93

> <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>
1.81e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
carbon tetrachloride

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0031330 (Carbon tetrachloride)

HMDB0031330
     RDKit          3D
Carbon tetrachloride
  5  4  0  0  0  0  0  0  0  0999 V2000
    1.3839   -1.0134   -0.4589 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0034   -0.0032   -0.0166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2888   -0.1148   -1.2187 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.5561    1.6645    0.1499 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.6479   -0.5332    1.5443 Cl  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 HMDB0031330 (Carbon tetrachloride)

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 Cl   UNK     0       1.540  -1.540   0.000  0.00  0.00          Cl+0
HETATM    3 Cl   UNK     0       1.540   1.540   0.000  0.00  0.00          Cl+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 HMDB0031330 (Carbon tetrachloride)

COMPND    HMDB0031330
HETATM    1 CL1  UNL     1       1.384  -1.013  -0.459  1.00  0.00          CL  
HETATM    2  C1  UNL     1      -0.003  -0.003  -0.017  1.00  0.00           C  
HETATM    3 CL2  UNL     1      -1.289  -0.115  -1.219  1.00  0.00          CL  
HETATM    4 CL3  UNL     1       0.556   1.665   0.150  1.00  0.00          CL  
HETATM    5 CL4  UNL     1      -0.648  -0.533   1.544  1.00  0.00          CL  
CONECT    1    2
CONECT    2    3    4    5
END
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SMILES for HMDB0031330 (Carbon tetrachloride)

ClC(Cl)(Cl)Cl
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INCHI for HMDB0031330 (Carbon tetrachloride)

InChI=1S/CCl4/c2-1(3,4)5
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View in JSmolView Stereo Labels
Synonyms
ValueSource
CCL4ChEBI
KohlenstofftetrachloridChEBI
TetraChEBI
TetrachloridocarbonChEBI
TetrachlorkohlenstoffChEBI
TetrachlormethanChEBI
TetrachloromethaneKegg
Carbon chloride?HMDB
Carbon tetHMDB
CarbontetrachlorideHMDB
F10HMDB
Freon 10HMDB
Halon 104HMDB
Halon 1040HMDB
HSDB 53HMDB
Methane tetrachlorideHMDB
NecatorineHMDB
PerchloromethaneHMDB
R10HMDB
Refrigerant R10HMDB
Tetrachloro-methaneHMDB
Tetrachloromethane, 9ciHMDB
TetrasolHMDB
ThawpitHMDB
UnivermHMDB
VermoestricidHMDB
Tetrachloride, carbonHMDB
Carbon tetrachlorideChEBI
Chemical FormulaCCl4
Average Molecular Weight153.823
Monoisotopic Molecular Weight151.875410828
IUPAC Nametetrachloromethane
Traditional Namecarbon tetrachloride
CAS Registry Number56-23-5
SMILES
ClC(Cl)(Cl)Cl
InChI Identifier
InChI=1S/CCl4/c2-1(3,4)5
InChI KeyVZGDMQKNWNREIO-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
  • Alkyl chloride
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Physiological effect
Health effect
Disposition
Biological locationRoute of exposureSource
Process
Industrial process
Role
Industrial applicationEnvironmental roleIndirect biological roleBiological role
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point28.6 °CNot Available
Boiling Point76.80 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility0.79 mg/mL at 25 °CNot Available
LogP2.83Not Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility1.81 g/LALOGPS
logP2.64ALOGPS
logP3ChemAxon
logS-1.9ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity2.3 m³·mol⁻¹ChemAxon
Polarizability10.5 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]+128.01530932474
DeepCCS[M-H]-125.50830932474
DeepCCS[M-2H]-161.87630932474
DeepCCS[M+Na]+136.38530932474
AllCCS[M+H]+123.032859911
AllCCS[M+H-H2O]+119.232859911
AllCCS[M+NH4]+126.632859911
AllCCS[M+Na]+127.732859911
AllCCS[M-H]-128.632859911
AllCCS[M+Na-2H]-134.132859911
AllCCS[M+HCOO]-140.232859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Carbon tetrachlorideClC(Cl)(Cl)Cl922.1Standard polar33892256
Carbon tetrachlorideClC(Cl)(Cl)Cl703.8Standard non polar33892256
Carbon tetrachlorideClC(Cl)(Cl)Cl667.6Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - Carbon tetrachloride EI-B (Non-derivatized)splash10-014i-3900000000-15e3b1fb84a75b2a20ee2017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Carbon tetrachloride EI-B (Non-derivatized)splash10-014i-3900000000-3ee1252607af104d66c62017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Carbon tetrachloride EI-B (Non-derivatized)splash10-014i-3900000000-388a28717a2eebbdd5b42017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Carbon tetrachloride EI-B (Non-derivatized)splash10-014i-3900000000-15e3b1fb84a75b2a20ee2018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Carbon tetrachloride EI-B (Non-derivatized)splash10-014i-3900000000-3ee1252607af104d66c62018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Carbon tetrachloride EI-B (Non-derivatized)splash10-014i-3900000000-388a28717a2eebbdd5b42018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Carbon tetrachloride GC-MS (Non-derivatized) - 70eV, Positivesplash10-0uxr-0900000000-4fe2cc05b6db2924cea02017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Carbon tetrachloride GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Carbon tetrachloride GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
MSMass Spectrum (Electron Ionization)splash10-014i-3900000000-59149e5f4d351d3be4f42014-09-20Not AvailableView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Carbon tetrachloride 10V, Positive-QTOFsplash10-0udi-0900000000-dda6606e2abfbfbd506a2016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Carbon tetrachloride 20V, Positive-QTOFsplash10-0udi-0900000000-dda6606e2abfbfbd506a2016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Carbon tetrachloride 40V, Positive-QTOFsplash10-0udi-0900000000-dda6606e2abfbfbd506a2016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Carbon tetrachloride 10V, Negative-QTOFsplash10-0udi-0900000000-3b7b036324f2571034002016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Carbon tetrachloride 20V, Negative-QTOFsplash10-0udi-0900000000-3b7b036324f2571034002016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Carbon tetrachloride 40V, Negative-QTOFsplash10-0udi-0900000000-3b7b036324f2571034002016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Carbon tetrachloride 10V, Positive-QTOFsplash10-0udi-0900000000-48063fb64f35754c95852021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Carbon tetrachloride 20V, Positive-QTOFsplash10-0udi-0900000000-48063fb64f35754c95852021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Carbon tetrachloride 40V, Positive-QTOFsplash10-0gb9-0900000000-735e839c7ffd63d881c72021-09-24Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Biological Properties
Cellular Locations
  • Membrane
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected and Quantified0.0000650 (0.0000325-0.000065) 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 IDFDB003393
KNApSAcK IDNot Available
Chemspider ID5730
KEGG Compound IDC07561
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkCarbon_Tetrachloride
METLIN IDNot Available
PubChem Compound5943
PDB IDNot Available
ChEBI ID27385
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1227371
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Plummer JL, Beckwith AL, Bastin FN, Adams JF, Cousins MJ, Hall P: Free radical formation in vivo and hepatotoxicity due to anesthesia with halothane. Anesthesiology. 1982 Sep;57(3):160-6. [PubMed:6287886 ]
  2. Drake HL, Hu SI, Wood HG: Purification of carbon monoxide dehydrogenase, a nickel enzyme from Clostridium thermocaceticum. J Biol Chem. 1980 Aug 10;255(15):7174-80. [PubMed:6893049 ]
  3. Zeashan H, Amresh G, Singh S, Rao CV: Hepatoprotective activity of Amaranthus spinosus in experimental animals. Food Chem Toxicol. 2008 Nov;46(11):3417-21. doi: 10.1016/j.fct.2008.08.013. Epub 2008 Aug 22. [PubMed:18783728 ]
  4. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .