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Showing NP-Card for Chlorine (NP0048713)

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Record Information
Version2.0
Created at2022-03-17 21:01:01 UTC
Updated at2022-03-17 21:01:01 UTC
NP-MRD IDNP0048713
Secondary Accession NumbersNone
Natural Product Identification
Common NameChlorine
DescriptionChlorine, also known as CL2, 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. Chlorine is possibly neutral. In humans, chlorine is involved in the metabolic disorder called the trichlormethiazide action pathway. Outside of the human body, Chlorine is found, on average, in the highest concentration within a few different foods, such as milk (cow), dandelions, and giant butterburs and in a lower concentration in fenugreeks, moth beans, and java plums. Chlorine has also been detected, but not quantified in, several different foods, such as horseradish, parsley, cabbages, french plantains, and okra. This could make chlorine a potential biomarker for the consumption of these foods. Chlorine is a potentially toxic compound.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0048713 (Chlorine)


  Mrv0541 02241215202D          

  2  1  0  0  0  0            999 V2000
    0.0000   -0.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
M  END
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3D MOL for NP0048713 (Chlorine)

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3D SDF for NP0048713 (Chlorine)

  Mrv0541 02241215202D          

  2  1  0  0  0  0            999 V2000
    0.0000   -0.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0048713

> <DATABASE_NAME>
NP-MRD

> <SMILES>
ClCl

> <INCHI_IDENTIFIER>
InChI=1S/Cl2/c1-2

> <INCHI_KEY>
KZBUYRJDOAKODT-UHFFFAOYSA-N

> <FORMULA>
Cl2

> <MOLECULAR_WEIGHT>
70.906

> <EXACT_MASS>
69.937705414

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
4.546961026371296

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
dichlorane

> <JCHEM_LOGP>
1.0835902093333334

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
12.2726

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
chlorine

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0048713 (Chlorine)
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PDB for NP0048713 (Chlorine)
HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1 Cl   UNK     0       0.000  -0.770   0.000  0.00  0.00          Cl+0
HETATM    2 Cl   UNK     0       0.000   0.770   0.000  0.00  0.00          Cl+0
CONECT    1    2                                                            
CONECT    2    1                                                            
MASTER        0    0    0    0    0    0    0    0    2    0    2    0
END

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3D PDB for NP0048713 (Chlorine)
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SMILES for NP0048713 (Chlorine)
ClCl
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INCHI for NP0048713 (Chlorine)
InChI=1S/Cl2/c1-2
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Synonyms
ValueSource
Cl2ChEBI
Molecular chlorineChEBI
ChlorineChEBI
CL2 GasMeSH
Gas, chlorineMeSH
Chlorine 35MeSH
Chlorine-35MeSH
Gas, CL2MeSH
Chlorine gasMeSH
Chemical FormulaCl2
Average Mass70.9060 Da
Monoisotopic Mass69.93771 Da
IUPAC Namedichlorane
Traditional Namechlorine
CAS Registry Number7782-50-5
SMILES
ClCl
InChI Identifier
InChI=1S/Cl2/c1-2
InChI KeyKZBUYRJDOAKODT-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Abelmoschus esculentusFooDB
Anacardium occidentaleFooDB
Ananas comosusFooDB
Armoracia rusticanaFooDB
Artemisia vulgarisFooDB
Avena sativa L.FooDB
Bertholletia excelsaFooDB
Brassica oleracea var. capitataFooDB
Cinnamomum aromaticumFooDB
Cinnamomum verumFooDB
Citrus reticulataFooDB
Citrus X sinensis (L.) Osbeck (pro. sp.)FooDB
Cocos nuciferaFooDB
Corylus avellanaFooDB
Fagopyrum esculentumFooDB
Glycine maxFooDB
GossypiumFooDB
Ipomoea batatasFooDB
Juglans cinereaFooDB
Juglans nigra L.FooDB
Juglans regiaFooDB
Lactuca sativaFooDB
Lens culinarisFooDB
Linum usitatissimumFooDB
Mangifera indicaFooDB
Musa x paradisiacaFooDB
Petasites japonicusFooDB
Petroselinum crispumFooDB
Phoenix dactyliferaFooDB
Piper nigrum L.FooDB
Pistacia veraFooDB
Pisum sativumFooDB
Portulaca oleraceaFooDB
Prunus dulcisFooDB
Psidium guajavaFooDB
Punica granatumFooDB
Ribes rubrumFooDB
Ribes uva-crispaFooDB
Solanum lycopersicum var. lycopersicumFooDB
Solanum melongenaFooDB
Solanum tuberosumFooDB
Spinacia oleraceaFooDB
Syzygium cuminiFooDB
Syzygium jambosFooDB
Tamarindus indicaFooDB
Taraxacum officinaleFooDB
Tragopogon porrifoliusFooDB
Trigonella foenum-graecumFooDB
Triticum aestivumFooDB
Vicia fabaFooDB
Vigna aconitifoliaFooDB
Vigna mungoFooDB
Vigna radiataFooDB
Vigna unguiculata ssp. unguiculataFooDB
Zea mays L.FooDB
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 Parents
Substituents
  • Homogeneous halogen
    • 

  • Inorganic chloride salt
    • 

  • Inorganic salt
Molecular FrameworkNot Available
External Descriptors
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
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
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDDB11109  
Phenol Explorer Compound IDNot Available
FoodDB IDFDB016249  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkChlorine  
METLIN IDNot Available
PubChem Compound24526  
PDB IDNot Available
ChEBI ID29310  
Good Scents IDNot Available
References
General ReferencesNot Available