EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	04HE5JTH63
EPA CompTox	DTXSID00209152

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

04HE5JTH63

EPA CompTox

DTXSID00209152


InChI Key	KROXBRXHRBCDNO-IFMMWYRXSA-N
Smiles	C[C@H]1CC(=O)C=C2CC[C@H]3[C@@H]4CC[C@H](O)[C@@]4(C)CC[C@@H]3[C@@]12C
InChI	InChI=1S/C20H30O2/c1-12-10-14(21)11-13-4-5-15-16-6-7-18(22)19(16,2)9-8-17(15)20(12,13)3/h11-12,15-18,22H,4-10H2,1-3H3/t12-,15-,16-,17-,18-,19-,20-/m0/s1

InChI Key

KROXBRXHRBCDNO-IFMMWYRXSA-N

Smiles

C[C@H]1CC(=O)C=C2CC[C@H]3[C@@H]4CC[C@H](O)[C@@]4(C)CC[C@@H]3[C@@]12C

InChI

InChI=1S/C20H30O2/c1-12-10-14(21)11-13-4-5-15-16-6-7-18(22)19(16,2)9-8-17(15)20(12,13)3/h11-12,15-18,22H,4-10H2,1-3H3/t12-,15-,16-,17-,18-,19-,20-/m0/s1

Property Name	Value
Molecular Formula	C20H30O2
Molecular Weight	302.22
AlogP	4.13
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	1.0
Polar Surface Area	37.3
Heavy Atoms	22.0

Property Name

Value

Molecular Formula

C20H30O2

Molecular Weight

302.22

AlogP

4.13

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

1.0

Polar Surface Area

37.3

Heavy Atoms

22.0

Resources	Reference
CAS NUMBER	604-26-2
NORMAN SUSDAT
FDA SRS	04HE5JTH63
PubChem	101794
ChemSpider	91974.0

Resources

Reference

CAS NUMBER

604-26-2

NORMAN SUSDAT

FDA SRS

04HE5JTH63

PubChem

101794

ChemSpider

91974.0

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-HYDROXY-1ALPHA-METHYLANDROST-4-ENE-3-ONE

Structure

Physicochemical Descriptors

Cross References