EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID20932490

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID20932490


InChI Key	CCRSVRNLGHVPMG-IFLJBQAJSA-N
Smiles	O=C1C=C2CCC3C4CC(=CC4(C)CCC3C2(C)CC1)C(=O)C
InChI	InChI=1/C21H28O2/c1-13(22)14-10-19-17-5-4-15-11-16(23)6-9-21(15,3)18(17)7-8-20(19,2)12-14/h11-12,17-19H,4-10H2,1-3H3

InChI Key

CCRSVRNLGHVPMG-IFLJBQAJSA-N

Smiles

O=C1C=C2CCC3C4CC(=CC4(C)CCC3C2(C)CC1)C(=O)C

InChI

InChI=1/C21H28O2/c1-13(22)14-10-19-17-5-4-15-11-16(23)6-9-21(15,3)18(17)7-8-20(19,2)12-14/h11-12,17-19H,4-10H2,1-3H3

Property Name	Value
Molecular Formula	C21H28O2
Molecular Weight	312.21
AlogP	4.64
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	1.0
Polar Surface Area	34.14
Heavy Atoms	23.0

Property Name

Value

Molecular Formula

C21H28O2

Molecular Weight

312.21

AlogP

4.64

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

1.0

Polar Surface Area

34.14

Heavy Atoms

23.0

Resources	Reference
CAS NUMBER	14508-12-4
NORMAN SUSDAT
PubChem	11324427

Resources

Reference

CAS NUMBER

14508-12-4

NORMAN SUSDAT

PubChem

11324427

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

16-ACETYLANDROSTA-4,16-DIEN-3-ONE

Structure

Physicochemical Descriptors

Cross References