EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	8HU27N7E44
EPA CompTox	DTXSID20178013

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

8HU27N7E44

EPA CompTox

DTXSID20178013


InChI Key	ZBULDJKFUGQBQC-PTRHGPIFSA-N
Smiles	CC(=O)OCC(=O)C1=CCC2C3CCC4=CC(=O)CCC4(C)C3=CCC12C
InChI	InChI=1S/C23H28O4/c1-14(24)27-13-21(26)20-7-6-18-17-5-4-15-12-16(25)8-10-22(15,2)19(17)9-11-23(18,20)3/h7,9,12,17-18H,4-6,8,10-11,13H2,1-3H3/t17-,18-,22+,23-/m0/s1

InChI Key

ZBULDJKFUGQBQC-PTRHGPIFSA-N

Smiles

CC(=O)OCC(=O)C1=CCC2C3CCC4=CC(=O)CCC4(C)C3=CCC12C

InChI

InChI=1S/C23H28O4/c1-14(24)27-13-21(26)20-7-6-18-17-5-4-15-12-16(25)8-10-22(15,2)19(17)9-11-23(18,20)3/h7,9,12,17-18H,4-6,8,10-11,13H2,1-3H3/t17-,18-,22+,23-/m0/s1

Property Name	Value
Molecular Formula	C23H28O4
Molecular Weight	368.2
AlogP	4.11
Hydrogen Bond Acceptor	4.0
Number of Rotational Bond	3.0
Polar Surface Area	60.44
Heavy Atoms	27.0

Property Name

Value

Molecular Formula

C23H28O4

Molecular Weight

368.2

AlogP

4.11

Hydrogen Bond Acceptor

4.0

Number of Rotational Bond

3.0

Polar Surface Area

60.44

Heavy Atoms

27.0

Resources	Reference
CAS NUMBER	23460-76-6
NORMAN SUSDAT
FDA SRS	8HU27N7E44
PubChem	11111384
ChemSpider	82112.0

Resources

Reference

CAS NUMBER

23460-76-6

NORMAN SUSDAT

FDA SRS

8HU27N7E44

PubChem

11111384

ChemSpider

82112.0

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

21-HYDROXYPREGNA-4,9(11),16-TRIENE-3,20-DIONE 21-ACETATE

Structure

Physicochemical Descriptors

Cross References