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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 11:53:09 UTC
Update Date2021-09-26 23:06:40 UTC
HMDB IDHMDB0253445
Secondary Accession NumbersNone
Metabolite Identification
Common NameIndacrinone
DescriptionIndacrinone, also known as indacrinic acid or indanone, belongs to the class of organic compounds known as indanones. Indanones are compounds containing an indane ring bearing a ketone group. Based on a literature review a small amount of articles have been published on Indacrinone. This compound has been identified in human blood as reported by (PMID: 31557052 ). Indacrinone is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Indacrinone is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.
Structure
Thumb
Synonyms
ValueSource
Indacrinic acidHMDB
IndanoneHMDB
Indanone, (+-)-isomerHMDB
Indanone, (R)-isomerHMDB
Indanone, (S)-isomerHMDB
Indanone, sodium saltHMDB
Chemical FormulaC18H14Cl2O4
Average Molecular Weight365.21
Monoisotopic Molecular Weight364.0269143
IUPAC Name2-[(6,7-dichloro-2-methyl-1-oxo-2-phenyl-2,3-dihydro-1H-inden-5-yl)oxy]acetic acid
Traditional Nameindacrinone
CAS Registry NumberNot Available
SMILES
CC1(CC2=CC(OCC(O)=O)=C(Cl)C(Cl)=C2C1=O)C1=CC=CC=C1
InChI Identifier
InChI=1S/C18H14Cl2O4/c1-18(11-5-3-2-4-6-11)8-10-7-12(24-9-13(21)22)15(19)16(20)14(10)17(18)23/h2-7H,8-9H2,1H3,(H,21,22)
InChI KeyPRKWVSHZYDOZLP-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as indanones. Indanones are compounds containing an indane ring bearing a ketone group.
KingdomOrganic compounds
Super ClassBenzenoids
ClassIndanes
Sub ClassIndanones
Direct ParentIndanones
Alternative Parents
Substituents
  • Phenoxyacetate
  • Indanone
  • Aryl alkyl ketone
  • Aryl ketone
  • Alkyl aryl ether
  • Aryl chloride
  • Aryl halide
  • Monocyclic benzene moiety
  • Vinylogous halide
  • Ketone
  • Carboxylic acid derivative
  • Carboxylic acid
  • Ether
  • Monocarboxylic acid or derivatives
  • Organic oxygen compound
  • Carbonyl group
  • Organooxygen compound
  • Organic oxide
  • Organochloride
  • Organohalogen compound
  • Hydrocarbon derivative
  • Aromatic homopolycyclic compound
Molecular FrameworkAromatic homopolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID38545
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkIndacrinone
METLIN IDNot Available
PubChem Compound42266
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]