EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	AE4E9102GY
EPA CompTox	DTXSID801019311

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

AE4E9102GY

EPA CompTox

DTXSID801019311


InChI Key	RZRPTBIGEANTGU-IRIMSJTPSA-N
Smiles	O=C1C=C2CCC3C(C(=O)CC4(C(=O)CCC34)C)C2(C)CC1
InChI	InChI=1/C19H24O3/c1-18-8-7-12(20)9-11(18)3-4-13-14-5-6-16(22)19(14,2)10-15(21)17(13)18/h9,13-14,17H,3-8,10H2,1-2H3

InChI Key

RZRPTBIGEANTGU-IRIMSJTPSA-N

Smiles

O=C1C=C2CCC3C(C(=O)CC4(C(=O)CCC34)C)C2(C)CC1

InChI

InChI=1/C19H24O3/c1-18-8-7-12(20)9-11(18)3-4-13-14-5-6-16(22)19(14,2)10-15(21)17(13)18/h9,13-14,17H,3-8,10H2,1-2H3

Property Name	Value
Molecular Formula	C19H24O3
Molecular Weight	300.17
AlogP	3.27
Hydrogen Bond Acceptor	3.0
Polar Surface Area	51.21
Heavy Atoms	22.0

Property Name

Value

Molecular Formula

C19H24O3

Molecular Weight

300.17

AlogP

3.27

Hydrogen Bond Acceptor

3.0

Polar Surface Area

51.21

Heavy Atoms

22.0

Resources	Reference
CAS NUMBER	382-45-6
NORMAN SUSDAT
FDA SRS	AE4E9102GY
PubChem	223997

Resources

Reference

CAS NUMBER

382-45-6

NORMAN SUSDAT

FDA SRS

AE4E9102GY

PubChem

223997

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

ANDROST-4-ENE-3,11,17-TRIONE

Structure

Physicochemical Descriptors

Cross References