EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	VR7WQ2G5Z1
EPA CompTox	DTXSID70228097

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

VR7WQ2G5Z1

EPA CompTox

DTXSID70228097


InChI Key	RZACPWSZIQKVDY-IRIMSJTPSA-N
Smiles	C[C@]12CC(=O)[C@H]3[C@@H](CCC4=CC(=O)C=C[C@]34C)[C@@H]1CCC2=O
InChI	InChI=1S/C19H22O3/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/h7-9,13-14,17H,3-6,10H2,1-2H3/t13-,14-,17+,18-,19-/m0/s1

InChI Key

RZACPWSZIQKVDY-IRIMSJTPSA-N

Smiles

C[C@]12CC(=O)[C@H]3[C@@H](CCC4=CC(=O)C=C[C@]34C)[C@@H]1CCC2=O

InChI

InChI=1S/C19H22O3/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/h7-9,13-14,17H,3-6,10H2,1-2H3/t13-,14-,17+,18-,19-/m0/s1

Property Name	Value
Molecular Formula	C19H22O3
Molecular Weight	298.16
AlogP	3.04
Hydrogen Bond Acceptor	3.0
Polar Surface Area	51.21
Heavy Atoms	22.0

Property Name

Value

Molecular Formula

C19H22O3

Molecular Weight

298.16

AlogP

3.04

Hydrogen Bond Acceptor

3.0

Polar Surface Area

51.21

Heavy Atoms

22.0

Resources	Reference
CAS NUMBER	7738-93-4
NORMAN SUSDAT
FDA SRS	VR7WQ2G5Z1
PubChem	111330
ChemSpider	99890.0

Resources

Reference

CAS NUMBER

7738-93-4

NORMAN SUSDAT

FDA SRS

VR7WQ2G5Z1

PubChem

111330

ChemSpider

99890.0

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, 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

ANDROSTA-1,4-DIENE-3,11,17-TRIONE

Structure

Physicochemical Descriptors

Cross References