EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	U90987PVU5
EPA CompTox	DTXSID50862392

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

U90987PVU5

EPA CompTox

DTXSID50862392


InChI Key	JRIZOGLBRPZBLQ-QXUSFIETSA-N
Smiles	C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CCC4=CC(=O)CC[C@H]34
InChI	InChI=1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h10,13-16H,2-9H2,1H3/t13-,14+,15+,16-,18-/m0/s1

InChI Key

JRIZOGLBRPZBLQ-QXUSFIETSA-N

Smiles

C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CCC4=CC(=O)CC[C@H]34

InChI

InChI=1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h10,13-16H,2-9H2,1H3/t13-,14+,15+,16-,18-/m0/s1

Property Name	Value
Molecular Formula	C18H24O2
Molecular Weight	272.18
AlogP	3.7
Hydrogen Bond Acceptor	2.0
Polar Surface Area	34.14
Heavy Atoms	20.0

Property Name

Value

Molecular Formula

C18H24O2

Molecular Weight

272.18

AlogP

3.7

Hydrogen Bond Acceptor

2.0

Polar Surface Area

34.14

Heavy Atoms

20.0

Resources	Reference
CAS NUMBER	734-32-7
NORMAN SUSDAT
FDA SRS	U90987PVU5
PubChem	92834
ChemSpider	83803.0

Resources

Reference

CAS NUMBER

734-32-7

NORMAN SUSDAT

FDA SRS

U90987PVU5

PubChem

92834

ChemSpider

83803.0

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

ESTR-4-ENE-3,17-DIONE

Structure

Physicochemical Descriptors

Cross References