EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	3YFV00531K
EPA CompTox	DTXSID9046738

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

3YFV00531K

EPA CompTox

DTXSID9046738


InChI Key	ILNRQFBVVQUOLP-UHFFFAOYSA-N
Smiles	O=C(O)Cn1c(C(=O)Nc2nc(-c3ccccc3Cl)cs2)cc2ccccc21
InChI	InChI=1S/C20H14ClN3O3S/c21-14-7-3-2-6-13(14)15-11-28-20(22-15)23-19(27)17-9-12-5-1-4-8-16(12)24(17)10-18(25)26/h1-9,11H,10H2,(H,25,26)(H,22,23,27)

InChI Key

ILNRQFBVVQUOLP-UHFFFAOYSA-N

Smiles

O=C(O)Cn1c(C(=O)Nc2nc(-c3ccccc3Cl)cs2)cc2ccccc21

InChI

InChI=1S/C20H14ClN3O3S/c21-14-7-3-2-6-13(14)15-11-28-20(22-15)23-19(27)17-9-12-5-1-4-8-16(12)24(17)10-18(25)26/h1-9,11H,10H2,(H,25,26)(H,22,23,27)

Property Name	Value
Molecular Formula	C20H14ClN3O3S
Molecular Weight	411.04
AlogP	5.14
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	5.0
Polar Surface Area	87.71
Heavy Atoms	28.0

Property Name

Value

Molecular Formula

C20H14ClN3O3S

Molecular Weight

411.04

AlogP

5.14

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

5.0

Polar Surface Area

87.71

Heavy Atoms

28.0

Resources	Reference
CAS NUMBER	136381-85-6
NORMAN SUSDAT
FDA SRS	3YFV00531K
PubChem	122077

Resources

Reference

CAS NUMBER

136381-85-6

NORMAN SUSDAT

FDA SRS

3YFV00531K

PubChem

122077

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

LINTITRIPT

Structure

Physicochemical Descriptors

Cross References