EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID9069477

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID9069477


InChI Key	NWEQNTISLULYNS-UHFFFAOYSA-N
Smiles	[O-][N+](=O)c1cc2c(cc1)nc(s2)N=Nc1ccc(NCCC#N)c(Cl)c1
InChI	InChI=1S/C16H11ClN6O2S/c17-12-8-10(2-4-13(12)19-7-1-6-18)21-22-16-20-14-5-3-11(23(24)25)9-15(14)26-16/h2-5,8-9,19H,1,7H2/b22-21+

InChI Key

NWEQNTISLULYNS-UHFFFAOYSA-N

Smiles

[O-][N+](=O)c1cc2c(cc1)nc(s2)N=Nc1ccc(NCCC#N)c(Cl)c1

InChI

InChI=1S/C16H11ClN6O2S/c17-12-8-10(2-4-13(12)19-7-1-6-18)21-22-16-20-14-5-3-11(23(24)25)9-15(14)26-16/h2-5,8-9,19H,1,7H2/b22-21+

Property Name	Value
Molecular Formula	C16H11Cl1N6O2S1
Molecular Weight	386.04
AlogP	5.6
Hydrogen Bond Acceptor	8.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	6.0
Polar Surface Area	116.57
Heavy Atoms	26.0

Property Name

Value

Molecular Formula

C16H11Cl1N6O2S1

Molecular Weight

386.04

AlogP

5.6

Hydrogen Bond Acceptor

8.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

6.0

Polar Surface Area

116.57

Heavy Atoms

26.0

Resources	Reference
CAS NUMBER	61488-78-6
NORMAN SUSDAT
PubChem	109092
ChemSpider	78787.0

Resources

Reference

CAS NUMBER

61488-78-6

NORMAN SUSDAT

PubChem

109092

ChemSpider

78787.0

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, 2025, gkaf1251 Read...

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Last update: Monday, 3 November 2025

PROPANENITRILE, 3-[[2-CHLORO-4-[(6-NITRO-2-BENZOTHIAZOLYL)AZO]PHENYL]AMINO]-

Structure

Physicochemical Descriptors

Cross References