EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	2FBU83W2QL
EPA CompTox	DTXSID60236040

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

2FBU83W2QL

EPA CompTox

DTXSID60236040


InChI Key	NKRMCRMCMGRKHS-UHFFFAOYSA-N
Smiles	CCC(=O)OC1=C(C)CCC1=O
InChI	InChI=1S/C9H12O3/c1-3-8(11)12-9-6(2)4-5-7(9)10/h3-5H2,1-2H3

InChI Key

NKRMCRMCMGRKHS-UHFFFAOYSA-N

Smiles

CCC(=O)OC1=C(C)CCC1=O

InChI

InChI=1S/C9H12O3/c1-3-8(11)12-9-6(2)4-5-7(9)10/h3-5H2,1-2H3

Property Name	Value
Molecular Formula	C9H12O3
Molecular Weight	168.08
AlogP	1.58
Hydrogen Bond Acceptor	3.0
Number of Rotational Bond	2.0
Polar Surface Area	43.37
Heavy Atoms	12.0

Property Name

Value

Molecular Formula

C9H12O3

Molecular Weight

168.08

AlogP

1.58

Hydrogen Bond Acceptor

3.0

Number of Rotational Bond

2.0

Polar Surface Area

43.37

Heavy Atoms

12.0

Resources	Reference
CAS NUMBER	87-55-8
NORMAN SUSDAT
FDA SRS	2FBU83W2QL
PubChem	66600
ChemSpider	59967.0

Resources

Reference

CAS NUMBER

87-55-8

NORMAN SUSDAT

FDA SRS

2FBU83W2QL

PubChem

66600

ChemSpider

59967.0

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

CYCLOTENE PROPIONATE

Structure

Physicochemical Descriptors

Cross References