EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	CUP7SL28J8
EPA CompTox	DTXSID9047413

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

CUP7SL28J8

EPA CompTox

DTXSID9047413


InChI Key	OGHBUHJLMHQMHS-KRDNBFTESA-N
Smiles	CC=C(/C)C(=O)OCC=C(C)CCC=C(C)C
InChI	InChI=1S/C15H24O2/c1-6-14(5)15(16)17-11-10-13(4)9-7-8-12(2)3/h6,8,10H,7,9,11H2,1-5H3/b13-10+,14-6+

InChI Key

OGHBUHJLMHQMHS-KRDNBFTESA-N

Smiles

CC=C(/C)C(=O)OCC=C(C)CCC=C(C)C

InChI

InChI=1S/C15H24O2/c1-6-14(5)15(16)17-11-10-13(4)9-7-8-12(2)3/h6,8,10H,7,9,11H2,1-5H3/b13-10+,14-6+

Property Name	Value
Molecular Formula	C15H24O2
Molecular Weight	236.18
AlogP	4.19
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	6.0
Polar Surface Area	26.3
Heavy Atoms	17.0

Property Name

Value

Molecular Formula

C15H24O2

Molecular Weight

236.18

AlogP

4.19

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

6.0

Polar Surface Area

26.3

Heavy Atoms

17.0

Resources	Reference
CAS NUMBER	7785-33-3
NORMAN SUSDAT
FDA SRS	CUP7SL28J8
PubChem	5367785
ChemSpider	4519264.0

Resources

Reference

CAS NUMBER

7785-33-3

NORMAN SUSDAT

FDA SRS

CUP7SL28J8

PubChem

5367785

ChemSpider

4519264.0

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

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Structure

Physicochemical Descriptors

Cross References