EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	YE7586973L
EPA CompTox	DTXSID2045367

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

YE7586973L

EPA CompTox

DTXSID2045367


InChI Key	OBMLHUPNRURLOK-UHFFFAOYSA-N
Smiles	CC12CCC3C(CCC4CC5SC5CC34C)C1CCC2O
InChI	InChI=1S/C19H30OS/c1-18-8-7-14-12(13(18)5-6-17(18)20)4-3-11-9-15-16(21-15)10-19(11,14)2/h11-17,20H,3-10H2,1-2H3

InChI Key

OBMLHUPNRURLOK-UHFFFAOYSA-N

Smiles

CC12CCC3C(CCC4CC5SC5CC34C)C1CCC2O

InChI

InChI=1S/C19H30OS/c1-18-8-7-14-12(13(18)5-6-17(18)20)4-3-11-9-15-16(21-15)10-19(11,14)2/h11-17,20H,3-10H2,1-2H3

Property Name	Value
Molecular Formula	C19H30O1S1
Molecular Weight	306.2
AlogP	4.48
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	1.0
Polar Surface Area	20.23
Heavy Atoms	21.0

Property Name

Value

Molecular Formula

C19H30O1S1

Molecular Weight

306.2

AlogP

4.48

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

1.0

Polar Surface Area

20.23

Heavy Atoms

21.0

Resources	Reference
CAS NUMBER	2363-58-8
NORMAN SUSDAT
FDA SRS	YE7586973L

Resources

Reference

CAS NUMBER

2363-58-8

NORMAN SUSDAT

FDA SRS

YE7586973L

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

EPITIOSTANOL

Structure

Physicochemical Descriptors

Cross References