Showing metabocard for Chlorine (BMDB0000492)

IdentificationTaxonomyPhysical propertiesSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-09-30 22:31:32 UTC
Update Date2020-06-04 22:50:13 UTC
MCDB ID BMDB0000492
Secondary Accession Numbers
  • BMDB00492
Metabolite Identification
Common NameChlorine
DescriptionChloride ion, also known as chloride(1-) or Cl, 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. Chloride ion exists as a solid, possibly soluble (in water), and an extremely strong acidic compound (based on its pKa) molecule. Chloride ion exists in all living species, ranging from bacteria to humans. In cattle, chloride ion is involved in the metabolic pathway called the kidney function pathway. Chloride ion is a potentially toxic compound.
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
Chloride(1-)ChEBI
Chlorine anionChEBI
CL(-)ChEBI
ChlorideKegg
BertholiteHMDB
ChloorHMDB
ChlorHMDB
ChloreHMDB
ChlorineHMDB
Chlorine gasHMDB
ClHMDB
Cl2HMDB
Diatomic chlorineHMDB
DichlorineHMDB
Molecular chlorineHMDB
Chloride ion levelHMDB
Ion level, chlorideHMDB
ChloridesHMDB
Level, chloride ionHMDB
MSR-1 Protein, nicotiana plumbaginifoliaHMDB
PLS216 Protein, nicotiana plumbaginifoliaHMDB
Chemical FormulaCl
Average Molecular Weight35.453
Monoisotopic Molecular Weight34.968852707
IUPAC Namechloride
Traditional Namechloride
CAS Registry Number16887-00-6
SMILES
[Cl-]
InChI Identifier
InChI=1S/ClH/h1H/p-1
InChI KeyVEXZGXHMUGYJMC-UHFFFAOYSA-M
Chemical Taxonomy
Description 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 ParentsNot Available
Substituents
  • Homogeneous halogen
Molecular FrameworkNot Available
External Descriptors
Physical Properties
StateGas
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP0.61ChemAxon
pKa (Strongest Acidic)-7ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity5.62 m³·mol⁻¹ChemAxon
Polarizability2.39 ųChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectrum TypeDescriptionSplash KeyDeposition DateView
LC-MS/MSLC-MS/MS Spectrum - 40V, Positivesplash10-00di-0009000000-6fb9c471131023c432df2021-09-20View Spectrum
LC-MS/MSLC-MS/MS Spectrum - 30V, Positivesplash10-00di-0009000000-81a678b03172c0d73abf2021-09-20View Spectrum
LC-MS/MSLC-MS/MS Spectrum - 10V, Positivesplash10-00di-0009000000-5df8560ed945712b84812021-09-20View Spectrum
LC-MS/MSLC-MS/MS Spectrum - 20V, Positivesplash10-00di-0009000000-80bd16051562ea5ee2b72021-09-20View Spectrum
LC-MS/MSLC-MS/MS Spectrum - 50V, Positivesplash10-0a4i-0009000000-cf0884f0a8324da15f742021-09-20View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-9000000000-c4fb3d037fe2e74c2a5e2015-09-15View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-9000000000-c4fb3d037fe2e74c2a5e2015-09-15View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-000i-9000000000-c4fb3d037fe2e74c2a5e2015-09-15View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-9000000000-d488e6da5c7ecb77869a2015-09-15View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-001i-9000000000-d488e6da5c7ecb77869a2015-09-15View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-001i-9000000000-d488e6da5c7ecb77869a2015-09-15View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-9000000000-c2fa753da65a4bac80a12021-09-22View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-001i-9000000000-c2fa753da65a4bac80a12021-09-22View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-001i-9000000000-c2fa753da65a4bac80a12021-09-22View Spectrum
Concentrations
StatusValueReferenceDetails
Detected and Quantified28206 uM
  • Park, Y. W; Juáre...
 details
HMDB IDHMDB0000492
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB006557
KNApSAcK IDNot Available
Chemspider ID4514529
KEGG Compound IDC00698
BioCyc IDCL-
BiGG ID50130
Wikipedia LinkChloride
METLIN IDNot Available
PubChem Compound312
PDB IDNot Available
ChEBI ID17996
References
Synthesis ReferenceWeber, Rainer; Bulan, Andreas; Haas, Michel; Warsitz, Rafael; Werner, Knud. Production of chlorine from hydrogen chloride and oxygen. PCT Int. Appl. (2007), 30pp. CODEN: PIXXD2 WO 2007134861 A1 20071129 CAN 148:35931 AN 2007:1361621
Material Safety Data Sheet (MSDS)Download (PDF)
General References
  1. Park, Y. W; Juárez, Manuela ; Ramos, M.; Haenlein, G. F. W. (2007). Park, Y. W; Juárez, Manuela ; Ramos, M.; Haenlein, G. F. W.. Physico-chemical characteristics of goat and sheep milk. Small Ruminant Res.(2007) 68:88-113 doi: 10.1016/j.smallrumres.2006.09.013. Small Ruminant Research.