EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	TZY8B5Z4UB
EPA CompTox	DTXSID60190855

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

TZY8B5Z4UB

EPA CompTox

DTXSID60190855


InChI Key	UFEOMHFPJREVTP-PTRHGPIFSA-N
Smiles	CC(=O)OCC(=O)C1=CCC2C3CCC4=CC(=O)C=CC4(C)C3=CCC12C
InChI	InChI=1S/C23H26O4/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/h7-10,12,17-18H,4-6,11,13H2,1-3H3/t17-,18-,22+,23-/m1/s1

InChI Key

UFEOMHFPJREVTP-PTRHGPIFSA-N

Smiles

CC(=O)OCC(=O)C1=CCC2C3CCC4=CC(=O)C=CC4(C)C3=CCC12C

InChI

InChI=1S/C23H26O4/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/h7-10,12,17-18H,4-6,11,13H2,1-3H3/t17-,18-,22+,23-/m1/s1

Property Name	Value
Molecular Formula	C23H26O4
Molecular Weight	366.18
AlogP	3.88
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

C23H26O4

Molecular Weight

366.18

AlogP

3.88

Hydrogen Bond Acceptor

4.0

Number of Rotational Bond

3.0

Polar Surface Area

60.44

Heavy Atoms

27.0

Resources	Reference
CAS NUMBER	37413-91-5
NORMAN SUSDAT
FDA SRS	TZY8B5Z4UB
PubChem	10926647
ChemSpider	9101892.0

Resources

Reference

CAS NUMBER

37413-91-5

NORMAN SUSDAT

FDA SRS

TZY8B5Z4UB

PubChem

10926647

ChemSpider

9101892.0

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-1,4,9(11),16-TETRAENE-3,20-DIONE 21-ACETATE

Structure

Physicochemical Descriptors

Cross References