EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID50234994

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID50234994


InChI Key	FZHPIXXLEHKOKS-MVTMSODMSA-N
Smiles	CC12CCC3C(CCC4=CC(=O)CCC34)C1CCC2OC(=O)CCCCCCCCC=C
InChI	InChI=1S/C29H44O3/c1-3-4-5-6-7-8-9-10-11-28(31)32-27-17-16-26-25-14-12-21-20-22(30)13-15-23(21)24(25)18-19-29(26,27)2/h3,20,23-27H,1,4-19H2,2H3/t23-,24-,25-,26-,27-,29+/m0/s1

InChI Key

FZHPIXXLEHKOKS-MVTMSODMSA-N

Smiles

CC12CCC3C(CCC4=CC(=O)CCC34)C1CCC2OC(=O)CCCCCCCCC=C

InChI

InChI=1S/C29H44O3/c1-3-4-5-6-7-8-9-10-11-28(31)32-27-17-16-26-25-14-12-21-20-22(30)13-15-23(21)24(25)18-19-29(26,27)2/h3,20,23-27H,1,4-19H2,2H3/t23-,24-,25-,26-,27-,29+/m0/s1

Property Name	Value
Molecular Formula	C29H44O3
Molecular Weight	440.33
AlogP	7.35
Hydrogen Bond Acceptor	3.0
Number of Rotational Bond	10.0
Polar Surface Area	43.37
Heavy Atoms	32.0

Property Name

Value

Molecular Formula

C29H44O3

Molecular Weight

440.33

AlogP

7.35

Hydrogen Bond Acceptor

3.0

Number of Rotational Bond

10.0

Polar Surface Area

43.37

Heavy Atoms

32.0

Resources	Reference
CAS NUMBER	85702-62-1
NORMAN SUSDAT
PubChem	10478452
ChemSpider	8653861.0

Resources

Reference

CAS NUMBER

85702-62-1

NORMAN SUSDAT

PubChem

10478452

ChemSpider

8653861.0

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, 2025, gkaf1251 Read...

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

17-BETA-HYDROXYESTR-4-EN-3-ONE 17-(UNDEC-10-ENOATE)

Structure

Physicochemical Descriptors

Cross References