EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	PAP315WZIA
EPA CompTox	DTXSID3023001

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

PAP315WZIA

EPA CompTox

DTXSID3023001


InChI Key	RFWTZQAOOLFXAY-BZDYCCQFSA-N
Smiles	CCCCCCC(=O)O[C@H]1CC[C@H]2[C@@H]3CCc4c(ccc(O)c4)[C@H]3CC[C@]12C
InChI	InChI=1S/C25H36O3/c1-3-4-5-6-7-24(27)28-23-13-12-22-21-10-8-17-16-18(26)9-11-19(17)20(21)14-15-25(22,23)2/h9,11,16,20-23,26H,3-8,10,12-15H2,1-2H3/t20-,21-,22+,23+,25+/m1/s1

InChI Key

RFWTZQAOOLFXAY-BZDYCCQFSA-N

Smiles

CCCCCCC(=O)O[C@H]1CC[C@H]2[C@@H]3CCc4c(ccc(O)c4)[C@H]3CC[C@]12C

InChI

InChI=1S/C25H36O3/c1-3-4-5-6-7-24(27)28-23-13-12-22-21-10-8-17-16-18(26)9-11-19(17)20(21)14-15-25(22,23)2/h9,11,16,20-23,26H,3-8,10,12-15H2,1-2H3/t20-,21-,22+,23+,25+/m1/s1

Property Name	Value
Molecular Formula	C25H36O3
Molecular Weight	384.27
AlogP	6.13
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	6.0
Polar Surface Area	46.53
Heavy Atoms	28.0

Property Name

Value

Molecular Formula

C25H36O3

Molecular Weight

384.27

AlogP

6.13

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

6.0

Polar Surface Area

46.53

Heavy Atoms

28.0

Resources	Reference
CAS NUMBER	4956-37-0
NORMAN SUSDAT
FDA SRS	PAP315WZIA
PubChem	21070
ChemSpider	19815.0

Resources

Reference

CAS NUMBER

4956-37-0

NORMAN SUSDAT

FDA SRS

PAP315WZIA

PubChem

21070

ChemSpider

19815.0

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

ESTRADIOL ENANTHATE

Structure

Physicochemical Descriptors

Cross References