EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	JU0YQ9DZ2O
EPA CompTox	DTXSID10862535

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

JU0YQ9DZ2O

EPA CompTox

DTXSID10862535


InChI Key	VRRHHTISESGZFN-RKFFNLMFSA-N
Smiles	O=C1C=C2CCC3C4CC=C(C(=O)C)C4(C)CCC3C2(C)CC1
InChI	InChI=1/C21H28O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h6,12,16,18-19H,4-5,7-11H2,1-3H3

InChI Key

VRRHHTISESGZFN-RKFFNLMFSA-N

Smiles

O=C1C=C2CCC3C4CC=C(C(=O)C)C4(C)CCC3C2(C)CC1

InChI

InChI=1/C21H28O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h6,12,16,18-19H,4-5,7-11H2,1-3H3

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	1096-38-4
NORMAN SUSDAT
FDA SRS	JU0YQ9DZ2O
PubChem	101964

Resources

Reference

CAS NUMBER

1096-38-4

NORMAN SUSDAT

FDA SRS

JU0YQ9DZ2O

PubChem

101964

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

PREGNA-4,16-DIENE-3,20-DIONE

Structure

Physicochemical Descriptors

Cross References