EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID70726902

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID70726902


InChI Key	RDJBOAMEIJEKEY-XWSJACJDSA-N
Smiles	CC12CCC3=C4CCC(=O)C=C4CCC3C1CCC2(C)O
InChI	InChI=1S/C19H26O2/c1-18-9-7-15-14-6-4-13(20)11-12(14)3-5-16(15)17(18)8-10-19(18,2)21/h11,16-17,21H,3-10H2,1-2H3/t16-,17+,18+,19+/m1/s1

InChI Key

RDJBOAMEIJEKEY-XWSJACJDSA-N

Smiles

CC12CCC3=C4CCC(=O)C=C4CCC3C1CCC2(C)O

InChI

InChI=1S/C19H26O2/c1-18-9-7-15-14-6-4-13(20)11-12(14)3-5-16(15)17(18)8-10-19(18,2)21/h11,16-17,21H,3-10H2,1-2H3/t16-,17+,18+,19+/m1/s1

Property Name	Value
Molecular Formula	C19H26O2
Molecular Weight	286.19
AlogP	3.94
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	1.0
Polar Surface Area	37.3
Heavy Atoms	21.0

Property Name

Value

Molecular Formula

C19H26O2

Molecular Weight

286.19

AlogP

3.94

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

1.0

Polar Surface Area

37.3

Heavy Atoms

21.0

Resources	Reference
CAS NUMBER	14531-89-6
NORMAN SUSDAT
PubChem	57495136
ChemSpider	29364987.0

Resources

Reference

CAS NUMBER

14531-89-6

NORMAN SUSDAT

PubChem

57495136

ChemSpider

29364987.0

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

(17BETA)-17-HYDROXY-17-METHYLESTRA-4,9-DIEN-3-ONE

Structure

Physicochemical Descriptors

Cross References