EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID90234993

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID90234993


InChI Key	VJTIEHBTPQORML-GVGNIZHQSA-N
Smiles	CC12CCC3C(CCc4c3ccc(O)c4)C1CCC2OC(=O)CCCCCCCCC=C
InChI	InChI=1S/C29H42O3/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/h3,13,15,20,24-27,30H,1,4-12,14,16-19H2,2H3/t24-,25-,26+,27+,29-/m1/s1

InChI Key

VJTIEHBTPQORML-GVGNIZHQSA-N

Smiles

CC12CCC3C(CCc4c3ccc(O)c4)C1CCC2OC(=O)CCCCCCCCC=C

InChI

InChI=1S/C29H42O3/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/h3,13,15,20,24-27,30H,1,4-12,14,16-19H2,2H3/t24-,25-,26+,27+,29-/m1/s1

Property Name	Value
Molecular Formula	C29H42O3
Molecular Weight	438.31
AlogP	7.47
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	10.0
Polar Surface Area	46.53
Heavy Atoms	32.0

Property Name

Value

Molecular Formula

C29H42O3

Molecular Weight

438.31

AlogP

7.47

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

10.0

Polar Surface Area

46.53

Heavy Atoms

32.0

Resources	Reference
CAS NUMBER	85702-61-0
NORMAN SUSDAT
PubChem	56842583
ChemSpider	21165111.0

Resources

Reference

CAS NUMBER

85702-61-0

NORMAN SUSDAT

PubChem

56842583

ChemSpider

21165111.0

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

ESTRA-1,3,5(10)-TRIENE-3,17BETA-DIOL 17-(10-UNDECENOATE)

Structure

Physicochemical Descriptors

Cross References