1-CARBOXYCYCLOHEXANEACETIC ACID

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Keyword(s): Human Metabolites
Molecule Category Free-form
UNII BJ25YSI2X8
EPA CompTox DTXSID50218158

Structure

InChI Key SDAXMMUAZRUWNL-UHFFFAOYSA-N
Smiles C1CC[C@@](CC1)(C(=O)O)CC(=O)O
InChI
InChI=1S/C9H14O4/c10-7(11)6-9(8(12)13)4-2-1-3-5-9/h1-6H2,(H,10,11)(H,12,13)

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H14O4
Molecular Weight 186.09
AlogP 1.5
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 3.0
Polar Surface Area 74.6
Heavy Atoms 13.0

Cross References

Resources Reference
CAS NUMBER 67950-95-2
NORMAN SUSDAT
FDA SRS BJ25YSI2X8
PubChem 260003
ChemSpider 228197.0
CONTENTS