EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	585LQ9KZN8
EPA CompTox	DTXSID50940962

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

585LQ9KZN8

EPA CompTox

DTXSID50940962


InChI Key	WELNRNVZXWUOGT-QXUSFIETSA-N
Smiles	O=C1CC2=CCC3C(CCC4(C(=O)CCC34)C)C2CC1
InChI	InChI=1/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/h2,13-16H,3-10H2,1H3

InChI Key

WELNRNVZXWUOGT-QXUSFIETSA-N

Smiles

O=C1CC2=CCC3C(CCC4(C(=O)CCC34)C)C2CC1

InChI

InChI=1/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/h2,13-16H,3-10H2,1H3

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	19289-77-1
NORMAN SUSDAT
FDA SRS	585LQ9KZN8
PubChem	18633059

Resources

Reference

CAS NUMBER

19289-77-1

NORMAN SUSDAT

FDA SRS

585LQ9KZN8

PubChem

18633059

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-5-ENE-3,17-DIONE

Structure

Physicochemical Descriptors

Cross References