Record Information
Version1.0
Creation date2010-04-08 22:05:47 UTC
Update date2015-07-20 21:54:52 UTC
Primary IDFDB003393
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameCarbon tetrachloride
DescriptionGrain fumigant Carbon tetrachloride has been shown to exhibit anesthetic, metal chelator and hepatoprotective functions (PMID 6287886, 6893049, 18783728). Carbon tetrachloride belongs to the family of Chlorocarbons. These are Any Compound consisting wholly of chlorine and carbon. (Reference: [1] IUPAC. Compendium of Chemical Terminology, 2nd ed. (the "Gold Book"). Compiled by A. D. McNaught and A. Wilkinson. Blackwell Scientific Publications, Oxford (1997). XML on-line corrected version: http://goldbook.iupac.org (2006-) created by M. Nic, J. Jirat, B. Kosata; updates compiled by A. Jenkins. ISBN 0-9678550-9-8. doi:10.1351/goldbook. (Or PAC, 1995, 67, 1307 (Glossary of class names of organic compounds and reactivity intermediates based on structure (IUPAC Recommendations 1995)) on page 1328)).
CAS Number56-23-5
Structure
Thumb
Synonyms
SynonymSource
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
CCl4ChEBI
Methane, tetrachloro-biospider
Tetrachloromethane, 9CIdb_source
Predicted 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
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaCCl4
IUPAC nametetrachloromethane
InChI IdentifierInChI=1S/CCl4/c2-1(3,4)5
InChI KeyVZGDMQKNWNREIO-UHFFFAOYSA-N
Isomeric SMILESClC(Cl)(Cl)Cl
Average Molecular Weight153.823
Monoisotopic Molecular Weight151.875410828
Classification
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

Route of exposure:

Source:

Biological location:

Process

Industrial process:

Role

Indirect biological role:

Environmental role:

Industrial application:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateLiquid
Physical DescriptionNot Available
Mass CompositionC 7.81%; Cl 92.19%DFC
Melting PointMp 28.6° (trimorph.)DFC
Boiling PointBp 76.74°DFC
Experimental Water Solubility0.793 mg/mL at 25 oCHORVATH,AL (1982)
Experimental logP2.83HANSCH,C ET AL. (1995)
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
Densityd04 1.63DFC
Refractive Indexn15D 1.4631DFC
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-014i-3900000000-15e3b1fb84a75b2a20eeView in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-014i-3900000000-3ee1252607af104d66c6View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-014i-3900000000-388a28717a2eebbdd5b4View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-014i-3900000000-15e3b1fb84a75b2a20eeView in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-014i-3900000000-3ee1252607af104d66c6View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-014i-3900000000-388a28717a2eebbdd5b4View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0uxr-0900000000-4fe2cc05b6db2924cea0View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-0900000000-dda6606e2abfbfbd506aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0udi-0900000000-dda6606e2abfbfbd506aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0udi-0900000000-dda6606e2abfbfbd506aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-0900000000-3b7b036324f257103400View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0udi-0900000000-3b7b036324f257103400View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0udi-0900000000-3b7b036324f257103400View in MoNA
MSMass Spectrum (Electron Ionization)splash10-014i-3900000000-59149e5f4d351d3be4f4View in MoNA
1D NMR13C NMR SpectrumNot AvailableView in JSpectraViewer
ChemSpider ID5730
ChEMBL IDCHEMBL44814
KEGG Compound IDC07561
Pubchem Compound ID5943
Pubchem Substance IDNot Available
ChEBI ID27385
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB31330
CRC / DFC (Dictionary of Food Compounds) IDCXH98-Q:CXH98-Q
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
SuperScent IDNot Available
Wikipedia IDCarbon_tetrachloride
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
FoodReference
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference