EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	99T8YP2W04
EPA CompTox	DTXSID90148768

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

99T8YP2W04

EPA CompTox

DTXSID90148768


InChI Key	BAZGVDKAIHZPOH-ZBRFXRBCSA-N
Smiles	C[C@]12CC[C@H]3[C@@H](CCC4=C3CCC(=O)C4)[C@@H]1CCC2O
InChI	InChI=1S/C18H26O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h14-17,20H,2-10H2,1H3/t14-,15-,16+,17+,18+/m1/s1

InChI Key

BAZGVDKAIHZPOH-ZBRFXRBCSA-N

Smiles

C[C@]12CC[C@H]3[C@@H](CCC4=C3CCC(=O)C4)[C@@H]1CCC2O

InChI

InChI=1S/C18H26O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h14-17,20H,2-10H2,1H3/t14-,15-,16+,17+,18+/m1/s1

Property Name	Value
Molecular Formula	C18H26O2
Molecular Weight	274.19
AlogP	3.63
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	1.0
Polar Surface Area	37.3
Heavy Atoms	20.0

Property Name

Value

Molecular Formula

C18H26O2

Molecular Weight

274.19

AlogP

3.63

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

1.0

Polar Surface Area

37.3

Heavy Atoms

20.0

Resources	Reference
CAS NUMBER	1089-78-7
NORMAN SUSDAT
FDA SRS	99T8YP2W04
PubChem	235672
ChemSpider	205635.0

Resources

Reference

CAS NUMBER

1089-78-7

NORMAN SUSDAT

FDA SRS

99T8YP2W04

PubChem

235672

ChemSpider

205635.0

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, 2025, gkaf1251 Read...

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

17-HYDROXY-ESTR-5(10)-EN-3-ONE

Structure

Physicochemical Descriptors

Cross References