Np mrd loader

Record Information
Version2.0
Created at2024-09-11 23:42:29 UTC
Updated at2024-09-11 23:42:29 UTC
NP-MRD IDNP0339820
Secondary Accession NumbersNone
Natural Product Identification
Common Name3-2-carboxyphenylcatechol
DescriptionNot Available
Structure
Thumb
Synonyms
ValueSource
CPCMetaCyc
Chemical FormulaC13H9O4
Average Mass229.2120 Da
Monoisotopic Mass229.05063 Da
IUPAC Name2-(2,3-dihydroxyphenyl)benzoate
Traditional Name2-(2,3-dihydroxyphenyl)benzoate
CAS Registry NumberNot Available
SMILES
OC1=C(O)C(=CC=C1)C1=CC=CC=C1C([O-])=O
InChI Identifier
InChI=1S/C13H10O4/c14-11-7-3-6-9(12(11)15)8-4-1-2-5-10(8)13(16)17/h1-7,14-15H,(H,16,17)/p-1
InChI KeyZEPICJFODWLEJX-UHFFFAOYSA-M
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
Description Belongs to the class of organic compounds known as biphenyls and derivatives. These are organic compounds containing to benzene rings linked together by a C-C bond.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassBiphenyls and derivatives
Direct ParentBiphenyls and derivatives
Alternative Parents
Substituents
  • Biphenyl
  • Benzoic acid or derivatives
  • Benzoic acid
  • Benzoyl
  • Catechol
  • 1-hydroxy-4-unsubstituted benzenoid
  • 1-hydroxy-2-unsubstituted benzenoid
  • Phenol
  • Carboxylic acid derivative
  • Carboxylic acid
  • Monocarboxylic acid or derivatives
  • Hydrocarbon derivative
  • Organic oxygen compound
  • Organooxygen compound
  • Organic oxide
  • Organic anion
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
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
logP2.6ALOGPS
logP2.67ChemAxon
logS-2.8ALOGPS
pKa (Strongest Acidic)3.59ChemAxon
pKa (Strongest Basic)-6.3ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area80.59 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity73.25 m³·mol⁻¹ChemAxon
Polarizability22.09 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB030401
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound9543323
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available