EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	B9UMB37XFX
EPA CompTox	DTXSID90239786

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

B9UMB37XFX

EPA CompTox

DTXSID90239786


InChI Key	FGVZIFXHZPTHER-UHFFFAOYSA-N
Smiles	[O-][N+](=O)c1c(Sc2c(NC=O)cc(Cl)cc2)cccc1
InChI	InChI=1S/C13H9ClN2O3S/c14-9-5-6-12(10(7-9)15-8-17)20-13-4-2-1-3-11(13)16(18)19/h1-8H,(H,15,17)

InChI Key

FGVZIFXHZPTHER-UHFFFAOYSA-N

Smiles

[O-][N+](=O)c1c(Sc2c(NC=O)cc(Cl)cc2)cccc1

InChI

InChI=1S/C13H9ClN2O3S/c14-9-5-6-12(10(7-9)15-8-17)20-13-4-2-1-3-11(13)16(18)19/h1-8H,(H,15,17)

Property Name	Value
Molecular Formula	C13H9Cl1N2O3S1
Molecular Weight	308.0
AlogP	4.62
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	4.0
Polar Surface Area	75.73
Heavy Atoms	20.0

Property Name

Value

Molecular Formula

C13H9Cl1N2O3S1

Molecular Weight

308.0

AlogP

4.62

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

4.0

Polar Surface Area

75.73

Heavy Atoms

20.0

Resources	Reference
CAS NUMBER	93856-86-1
NORMAN SUSDAT
FDA SRS	B9UMB37XFX
PubChem	3022655
ChemSpider	2289109.0

Resources

Reference

CAS NUMBER

93856-86-1

NORMAN SUSDAT

FDA SRS

B9UMB37XFX

PubChem

3022655

ChemSpider

2289109.0

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

N-(5-CHLORO-2-((2-NITROPHENYL)THIO)PHENYL)FORMAMIDE

Structure

Physicochemical Descriptors

Cross References