EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	JS4DO3CU7W
EPA CompTox	DTXSID0060644

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

JS4DO3CU7W

EPA CompTox

DTXSID0060644


InChI Key	JYSUYJCLUODSLN-UHFFFAOYSA-N
Smiles	NNc1nc2c(s1)cccc2
InChI	InChI=1S/C7H7N3S/c8-10-7-9-5-3-1-2-4-6(5)11-7/h1-4H,8H2,(H,9,10)

InChI Key

JYSUYJCLUODSLN-UHFFFAOYSA-N

Smiles

NNc1nc2c(s1)cccc2

InChI

InChI=1S/C7H7N3S/c8-10-7-9-5-3-1-2-4-6(5)11-7/h1-4H,8H2,(H,9,10)

Property Name	Value
Molecular Formula	C7H7N3S1
Molecular Weight	165.04
AlogP	1.58
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	1.0
Polar Surface Area	50.94
Heavy Atoms	11.0

Property Name

Value

Molecular Formula

C7H7N3S1

Molecular Weight

165.04

AlogP

1.58

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

1.0

Polar Surface Area

50.94

Heavy Atoms

11.0

Resources	Reference
CAS NUMBER	615-21-4
NORMAN SUSDAT
FDA SRS	JS4DO3CU7W
PubChem	11988
ChemSpider	11493.0

Resources

Reference

CAS NUMBER

615-21-4

NORMAN SUSDAT

FDA SRS

JS4DO3CU7W

PubChem

11988

ChemSpider

11493.0

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

2(3H)-BENZOTHIAZOLONE, HYDRAZONE

Structure

Physicochemical Descriptors

Cross References