EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID50941156

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID50941156


InChI Key	XPOFTPYDSZJRKX-VOVZHTNUSA-N
Smiles	O=C1C=C2CCC3C4CC5OC5(C(=O)C)C4(C)CC(O)C3C2(C)CC1
InChI	InChI=1/C21H28O4/c1-11(22)21-17(25-21)9-15-14-5-4-12-8-13(23)6-7-19(12,2)18(14)16(24)10-20(15,21)3/h8,14-18,24H,4-7,9-10H2,1-3H3

InChI Key

XPOFTPYDSZJRKX-VOVZHTNUSA-N

Smiles

O=C1C=C2CCC3C4CC5OC5(C(=O)C)C4(C)CC(O)C3C2(C)CC1

InChI

InChI=1/C21H28O4/c1-11(22)21-17(25-21)9-15-14-5-4-12-8-13(23)6-7-19(12,2)18(14)16(24)10-20(15,21)3/h8,14-18,24H,4-7,9-10H2,1-3H3

Property Name	Value
Molecular Formula	C21H28O4
Molecular Weight	344.2
AlogP	2.83
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	1.0
Polar Surface Area	66.9
Heavy Atoms	25.0

Property Name

Value

Molecular Formula

C21H28O4

Molecular Weight

344.2

AlogP

2.83

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

1.0

Polar Surface Area

66.9

Heavy Atoms

25.0

Resources	Reference
CAS NUMBER	19427-36-2
NORMAN SUSDAT
PubChem	13277023

Resources

Reference

CAS NUMBER

19427-36-2

NORMAN SUSDAT

PubChem

13277023

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

16A,17-EPOXY-11A-HYDROXYPREGN-4-ENE-3,20-DIONE

Structure

Physicochemical Descriptors

Cross References