EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	6FDP7R48PM
EPA CompTox	DTXSID90195873

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

6FDP7R48PM

EPA CompTox

DTXSID90195873


InChI Key	IMCSZGFLUYCDOG-UHFFFAOYSA-N
Smiles	OC(=O)C(=O)C1CCCCC1
InChI	InChI=1S/C8H12O3/c9-7(8(10)11)6-4-2-1-3-5-6/h6H,1-5H2,(H,10,11)

InChI Key

IMCSZGFLUYCDOG-UHFFFAOYSA-N

Smiles

OC(=O)C(=O)C1CCCCC1

InChI

InChI=1S/C8H12O3/c9-7(8(10)11)6-4-2-1-3-5-6/h6H,1-5H2,(H,10,11)

Property Name	Value
Molecular Formula	C8H12O3
Molecular Weight	156.08
AlogP	1.22
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	2.0
Polar Surface Area	54.37
Heavy Atoms	11.0

Property Name

Value

Molecular Formula

C8H12O3

Molecular Weight

156.08

AlogP

1.22

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

2.0

Polar Surface Area

54.37

Heavy Atoms

11.0

Resources	Reference
CAS NUMBER	4354-49-8
NORMAN SUSDAT
FDA SRS	6FDP7R48PM
PubChem	78060
ChemSpider	70439.0

Resources

Reference

CAS NUMBER

4354-49-8

NORMAN SUSDAT

FDA SRS

6FDP7R48PM

PubChem

78060

ChemSpider

70439.0

EcoDrug+ was developed under the PREMIER Innovative Medicines Initiative 2 Joint Undertaking (JU) under grant agreement No 875508. The JU receives support from the EU’s Horizon 2020 research and innovation programme and the European Federation of Pharmaceutical Industries and Associations (EFPIA). The views reflect only the authors’ perspective and the JU is not responsible for any use that may be made of the information EcoDrug+ contains.

Elements of EcoDrug+ were developed under the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT Center for Science Ltd is thanked for providing computational resources. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

Content of EcoDrug+ is provided without guarantee for correctness.

Cite Us:

Ashenafi Legehar, Siobhán Monaghan, Mael Briand, Akseli Niemelä, Leo Ghemtio, Ziaurrehman Tanoli, A Ross Brown, Charles R Tyler, Henri Xhaard, EcoDrug PLUS: an advanced database for drug target conservation analysis and environmental risk assessment, Nucleic Acids Research, Volume 54, Issue D1, 6 January 2026, Pages D1397–D1404, https://doi.org/10.1093/nar/gkaf1251

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

ALPHA-OXOCYCLOHEXANEACETIC ACID

Structure

Physicochemical Descriptors

Cross References