Record Information
Version1.0
Creation date2010-04-08 22:12:19 UTC
Update date2019-11-27 17:31:08 UTC
Primary IDFDB016249
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameChlorine
DescriptionChlorine is also known as CL2. Chlorine is possibly neutral. Chlorine is found, on average, in the highest concentration in a few different foods, such as dandelions, giant butterburs, and mugworts and in a lower concentration in common buckwheats, pistachio, and redcurrants. Chlorine has also been detected, but not quantified in, several different foods, such as french plantains, okra, parsley, horseradish, and black-eyed pea. This could make chlorine a potential biomarker for the consumption of these foods. Chlorine is a potentially toxic compound.
CAS Number7782-50-5
Structure
Thumb
Synonyms
SynonymSource
Cl2ChEBI
Molecular chlorineChEBI
ChlorineChEBI
CL2 GasMeSH
Gas, chlorineMeSH
Chlorine 35MeSH
Chlorine-35MeSH
Gas, CL2MeSH
Chlorine mol.biospider
Diatomic chlorinebiospider
Dichlorinedb_source
Predicted Properties
PropertyValueSource
logP1.08ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity12.27 m³·mol⁻¹ChemAxon
Polarizability4.55 ųChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaCl2
IUPAC namedichlorane
InChI IdentifierInChI=1S/Cl2/c1-2
InChI KeyKZBUYRJDOAKODT-UHFFFAOYSA-N
Isomeric SMILESClCl
Average Molecular Weight70.906
Monoisotopic Molecular Weight69.937705414
Classification
DescriptionThis compound belongs to the class of inorganic compounds known as homogeneous halogens. These are inorganic non-metallic compounds in which the largest atom is a nobel gas.
KingdomInorganic compounds
Super ClassHomogeneous non-metal compounds
ClassHomogeneous halogens
Sub ClassNot Available
Direct ParentHomogeneous halogens
Alternative Parents
Substituents
  • Homogeneous halogen
  • Inorganic chloride salt
  • Inorganic salt
Molecular FrameworkNot Available
External Descriptors
Ontology
OntologyNo ontology term
Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stategas
Physical DescriptionNot Available
Mass CompositionCl 100.00%DFC
Melting PointMp -101°DFC
Boiling PointBp -34.9°DFC
Experimental Water Solubility6.3 mg/mL at 25 oCAMOORE,JE & HAUTALA,E (1983)
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-9000000000-6e822575d1c944b1c9e8View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-9000000000-6e822575d1c944b1c9e8View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00di-9000000000-6e822575d1c944b1c9e8View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-9000000000-dbca39d50c160aa38721View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014i-9000000000-dbca39d50c160aa38721View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-014i-9000000000-dbca39d50c160aa38721View in MoNA
MSMass Spectrum (Electron Ionization)splash10-00dr-9000000000-3cbc095f1caa401edb8cView in MoNA
ChemSpider IDNot Available
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound IDNot Available
Pubchem Substance IDNot Available
ChEBI ID29310
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDNot Available
CRC / DFC (Dictionary of Food Compounds) IDKPM92-P:KPM92-P
EAFUS ID619
Dr. Duke IDCHLORINE
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 IDChlorine
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
FoodReference
Biological Effects and Interactions
Health Effects / Bioactivities
DescriptorIDDefinitionReference
anti bacterial33282 A substance that kills or slows the growth of bacteria.DUKE
anti herpetic22587 A substance that destroys or inhibits replication of viruses.DUKE
anti septic33281 A substance that kills or slows the growth of microorganisms, including bacteria, viruses, fungi and protozoans.DUKE
anti viral22587 A substance that destroys or inhibits replication of viruses.DUKE
candidicideDUKE
fungicide24127 A substance used to destroy fungal pests.DUKE
pesticide25944 Strictly, a substance intended to kill pests. In common usage, any substance used for controlling, preventing, or destroying animal, microbiological or plant pests.DUKE
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference— Duke, James. 'Dr. Duke's Phytochemical and Ethnobotanical Databases. United States Department of Agriculture.' Agricultural Research Service, Accessed April 27 (2004).