EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	4W5HDS3936
EPA CompTox	DTXSID5048184

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

4W5HDS3936

EPA CompTox

DTXSID5048184


InChI Key	UDKABVSQKJNZBH-DWNQPYOZSA-N
Smiles	CC(=O)O[C@]1(C(=O)C)C(=C)C[C@H]2[C@@H]3C=C(C)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
InChI	InChI=1S/C25H32O4/c1-14-11-19-20(23(5)9-7-18(28)13-21(14)23)8-10-24(6)22(19)12-15(2)25(24,16(3)26)29-17(4)27/h11,13,19-20,22H,2,7-10,12H2,1,3-6H3/t19-,20+,22+,23-,24+,25+/m1/s1

InChI Key

UDKABVSQKJNZBH-DWNQPYOZSA-N

Smiles

CC(=O)O[C@]1(C(=O)C)C(=C)C[C@H]2[C@@H]3C=C(C)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C

InChI

InChI=1S/C25H32O4/c1-14-11-19-20(23(5)9-7-18(28)13-21(14)23)8-10-24(6)22(19)12-15(2)25(24,16(3)26)29-17(4)27/h11,13,19-20,22H,2,7-10,12H2,1,3-6H3/t19-,20+,22+,23-,24+,25+/m1/s1

Property Name	Value
Molecular Formula	C25H32O4
Molecular Weight	396.23
AlogP	4.74
Hydrogen Bond Acceptor	4.0
Number of Rotational Bond	2.0
Polar Surface Area	60.44
Heavy Atoms	29.0

Property Name

Value

Molecular Formula

C25H32O4

Molecular Weight

396.23

AlogP

4.74

Hydrogen Bond Acceptor

4.0

Number of Rotational Bond

2.0

Polar Surface Area

60.44

Heavy Atoms

29.0

Resources	Reference
CAS NUMBER	2919-66-6
NORMAN SUSDAT
FDA SRS	4W5HDS3936
PubChem	250948
ChemSpider	219803.0

Resources

Reference

CAS NUMBER

2919-66-6

NORMAN SUSDAT

FDA SRS

4W5HDS3936

PubChem

250948

ChemSpider

219803.0

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

MELENGESTROL ACETATE

Structure

Physicochemical Descriptors

Cross References