EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	VJK8FR2BNC
EPA CompTox	DTXSID00240727

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

VJK8FR2BNC

EPA CompTox

DTXSID00240727


InChI Key	IKWSCVCGBUEZJD-UHFFFAOYSA-N
Smiles	CCCCCCC=C(C(=O)C)C(=O)C
InChI	InChI=1S/C12H20O2/c1-4-5-6-7-8-9-12(10(2)13)11(3)14/h9H,4-8H2,1-3H3

InChI Key

IKWSCVCGBUEZJD-UHFFFAOYSA-N

Smiles

CCCCCCC=C(C(=O)C)C(=O)C

InChI

InChI=1S/C12H20O2/c1-4-5-6-7-8-9-12(10(2)13)11(3)14/h9H,4-8H2,1-3H3

Property Name	Value
Molecular Formula	C12H20O2
Molecular Weight	196.15
AlogP	3.06
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	7.0
Polar Surface Area	34.14
Heavy Atoms	14.0

Property Name

Value

Molecular Formula

C12H20O2

Molecular Weight

196.15

AlogP

3.06

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

7.0

Polar Surface Area

34.14

Heavy Atoms

14.0

Resources	Reference
CAS NUMBER	94134-76-6
NORMAN SUSDAT
FDA SRS	VJK8FR2BNC
PubChem	3023691
ChemSpider	2289804.0

Resources

Reference

CAS NUMBER

94134-76-6

NORMAN SUSDAT

FDA SRS

VJK8FR2BNC

PubChem

3023691

ChemSpider

2289804.0

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

3-HEPTYLIDENEPENTANE-2,4-DIONE

Structure

Physicochemical Descriptors

Cross References