EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	PS4SYX272J
EPA CompTox	DTXSID30149976

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

PS4SYX272J

EPA CompTox

DTXSID30149976


InChI Key	YVHAIVPPUIZFBA-UHFFFAOYSA-N
Smiles	C1CCC(C1)CC(=O)O
InChI	InChI=1S/C7H12O2/c8-7(9)5-6-3-1-2-4-6/h6H,1-5H2,(H,8,9)

InChI Key

YVHAIVPPUIZFBA-UHFFFAOYSA-N

Smiles

C1CCC(C1)CC(=O)O

InChI

InChI=1S/C7H12O2/c8-7(9)5-6-3-1-2-4-6/h6H,1-5H2,(H,8,9)

Property Name	Value
Molecular Formula	C7H12O2
Molecular Weight	128.08
AlogP	1.65
Hydrogen Bond Acceptor	1.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	2.0
Polar Surface Area	37.3
Heavy Atoms	9.0

Property Name

Value

Molecular Formula

C7H12O2

Molecular Weight

128.08

AlogP

1.65

Hydrogen Bond Acceptor

1.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

2.0

Polar Surface Area

37.3

Heavy Atoms

9.0

Resources	Reference
CAS NUMBER	1123-00-8
NORMAN SUSDAT
FDA SRS	PS4SYX272J
PubChem	71606
ChemSpider	63457.0

Resources

Reference

CAS NUMBER

1123-00-8

NORMAN SUSDAT

FDA SRS

PS4SYX272J

PubChem

71606

ChemSpider

63457.0

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

CYCLOPENTYLACETIC ACID

Structure

Physicochemical Descriptors

Cross References