EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	U64HJ4AK57
EPA CompTox	DTXSID60868643

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

U64HJ4AK57

EPA CompTox

DTXSID60868643


InChI Key	BPEQXNIRIPLFRW-UHFFFAOYSA-N
Smiles	OCCOCCOCCN1CCC(CC1)=C2c3ccccc3CC(=O)c4sccc24
InChI	InChI=1S/C24H29NO4S/c26-11-13-29-15-14-28-12-10-25-8-5-18(6-9-25)23-20-4-2-1-3-19(20)17-22(27)24-21(23)7-16-30-24/h1-4,7,16,26H,5-6,8-15,17H2

InChI Key

BPEQXNIRIPLFRW-UHFFFAOYSA-N

Smiles

OCCOCCOCCN1CCC(CC1)=C2c3ccccc3CC(=O)c4sccc24

InChI

InChI=1S/C24H29NO4S/c26-11-13-29-15-14-28-12-10-25-8-5-18(6-9-25)23-20-4-2-1-3-19(20)17-22(27)24-21(23)7-16-30-24/h1-4,7,16,26H,5-6,8-15,17H2

Property Name	Value
Molecular Formula	C24H29N1O4S1
Molecular Weight	427.18
AlogP	3.41
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	8.0
Polar Surface Area	59.0
Heavy Atoms	30.0

Property Name

Value

Molecular Formula

C24H29N1O4S1

Molecular Weight

427.18

AlogP

3.41

Hydrogen Bond Acceptor

6.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

8.0

Polar Surface Area

59.0

Heavy Atoms

30.0

Resources	Reference
CAS NUMBER	82140-22-5
NORMAN SUSDAT
FDA SRS	U64HJ4AK57

Resources

Reference

CAS NUMBER

82140-22-5

NORMAN SUSDAT

FDA SRS

U64HJ4AK57

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

ETOLOTIFEN

Structure

Physicochemical Descriptors

Cross References