EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	Q4MW9RM93A

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

Q4MW9RM93A


InChI Key	YJXQTIXFPYPQFT-SDQBBNPISA-N
Smiles	CN1C(=O)CSC1=CC(=O)Nc2c(C)cccc2Cl
InChI	InChI=1S/C13H13ClN2O2S/c1-8-4-3-5-9(14)13(8)15-10(17)6-12-16(2)11(18)7-19-12/h3-6H,7H2,1-2H3,(H,15,17)/b12-6-

InChI Key

YJXQTIXFPYPQFT-SDQBBNPISA-N

Smiles

CN1C(=O)CSC1=CC(=O)Nc2c(C)cccc2Cl

InChI

InChI=1S/C13H13ClN2O2S/c1-8-4-3-5-9(14)13(8)15-10(17)6-12-16(2)11(18)7-19-12/h3-6H,7H2,1-2H3,(H,15,17)/b12-6-

Property Name	Value
Molecular Formula	C13H13Cl1N2O2S1
Molecular Weight	296.04
AlogP	3.28
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	2.0
Polar Surface Area	52.9
Heavy Atoms	19.0

Property Name

Value

Molecular Formula

C13H13Cl1N2O2S1

Molecular Weight

296.04

AlogP

3.28

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

2.0

Polar Surface Area

52.9

Heavy Atoms

19.0

Resources	Reference
CAS NUMBER	93738-40-0
NORMAN SUSDAT
FDA SRS	Q4MW9RM93A

Resources

Reference

CAS NUMBER

93738-40-0

NORMAN SUSDAT

FDA SRS

Q4MW9RM93A

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, 2025, gkaf1251 Read...

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Last update: Monday, 3 November 2025

RALITOLINE

Structure

Physicochemical Descriptors

Cross References