EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID20978979

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID20978979


InChI Key	MKYFGNOOEKZNPW-ZRJUGLEFSA-N
Smiles	O=C(OC1=CC=C2C(=C1)CCC3C2CCC4(C)C(OC(=O)CCC)CCC34)C=5C=CC=CC5
InChI	InChI=1/C29H34O4/c1-3-7-27(30)33-26-15-14-25-24-12-10-20-18-21(32-28(31)19-8-5-4-6-9-19)11-13-22(20)23(24)16-17-29(25,26)2/h4-6,8-9,11,13,18,23-26H,3,7,10,12,14-17H2,1-2H3

InChI Key

MKYFGNOOEKZNPW-ZRJUGLEFSA-N

Smiles

O=C(OC1=CC=C2C(=C1)CCC3C2CCC4(C)C(OC(=O)CCC)CCC34)C=5C=CC=CC5

InChI

InChI=1/C29H34O4/c1-3-7-27(30)33-26-15-14-25-24-12-10-20-18-21(32-28(31)19-8-5-4-6-9-19)11-13-22(20)23(24)16-17-29(25,26)2/h4-6,8-9,11,13,18,23-26H,3,7,10,12,14-17H2,1-2H3

Property Name	Value
Molecular Formula	C29H34O4
Molecular Weight	446.25
AlogP	6.47
Hydrogen Bond Acceptor	4.0
Number of Rotational Bond	5.0
Polar Surface Area	52.6
Heavy Atoms	33.0

Property Name

Value

Molecular Formula

C29H34O4

Molecular Weight

446.25

AlogP

6.47

Hydrogen Bond Acceptor

4.0

Number of Rotational Bond

5.0

Polar Surface Area

52.6

Heavy Atoms

33.0

Resources	Reference
CAS NUMBER	63042-18-2
NORMAN SUSDAT
PubChem	67081

Resources

Reference

CAS NUMBER

63042-18-2

NORMAN SUSDAT

PubChem

67081

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-3,17ß-DIOL 3-BENZOATE 17-BUTYRATE

Structure

Physicochemical Descriptors

Cross References