EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	768T9DK07R
EPA CompTox	DTXSID50864790

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

768T9DK07R

EPA CompTox

DTXSID50864790


InChI Key	KIPJSVIZACGFEX-UHFFFAOYSA-N
Smiles	Cc1ccccc1CN2CCN(CCSC(c3ccccc3)c4ccccc4Cl)CC2
InChI	InChI=1S/C27H31ClN2S/c1-22-9-5-6-12-24(22)21-30-17-15-29(16-18-30)19-20-31-27(23-10-3-2-4-11-23)25-13-7-8-14-26(25)28/h2-14,27H,15-21H2,1H3

InChI Key

KIPJSVIZACGFEX-UHFFFAOYSA-N

Smiles

Cc1ccccc1CN2CCN(CCSC(c3ccccc3)c4ccccc4Cl)CC2

InChI

InChI=1S/C27H31ClN2S/c1-22-9-5-6-12-24(22)21-30-17-15-29(16-18-30)19-20-31-27(23-10-3-2-4-11-23)25-13-7-8-14-26(25)28/h2-14,27H,15-21H2,1H3

Property Name	Value
Molecular Formula	C27H31Cl1N2S1
Molecular Weight	450.19
AlogP	6.29
Hydrogen Bond Acceptor	3.0
Number of Rotational Bond	8.0
Polar Surface Area	6.48
Heavy Atoms	31.0

Property Name

Value

Molecular Formula

C27H31Cl1N2S1

Molecular Weight

450.19

AlogP

6.29

Hydrogen Bond Acceptor

3.0

Number of Rotational Bond

8.0

Polar Surface Area

6.48

Heavy Atoms

31.0

Resources	Reference
CAS NUMBER	17692-23-8
NORMAN SUSDAT
FDA SRS	768T9DK07R

Resources

Reference

CAS NUMBER

17692-23-8

NORMAN SUSDAT

FDA SRS

768T9DK07R

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

BENTIPIMINE

Structure

Physicochemical Descriptors

Cross References