1,3-ISOBENZOFURANDIONE, 4-METHYL-

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Keyword(s): Human Metabolites
Molecule Category Free-form
UNII BJC50EL71I
EPA CompTox DTXSID0063606

Structure

InChI Key TWWAWPHAOPTQEU-UHFFFAOYSA-N
Smiles Cc1c2C(=O)OC(=O)c2ccc1
InChI
InChI=1S/C9H6O3/c1-5-3-2-4-6-7(5)9(11)12-8(6)10/h2-4H,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H6O3
Molecular Weight 162.03
AlogP 1.31
Hydrogen Bond Acceptor 3.0
Polar Surface Area 43.37
Heavy Atoms 12.0

Cross References

Resources Reference
CAS NUMBER 4792-30-7
NORMAN SUSDAT
FDA SRS BJC50EL71I
PubChem 98500
ChemSpider 88955.0
CONTENTS