EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	B3L8RM54QJ
EPA CompTox	DTXSID70187897

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

B3L8RM54QJ

EPA CompTox

DTXSID70187897


InChI Key	JUEVRDXLTGJBSO-UHFFFAOYSA-N
Smiles	OC(=O)c1cc2c([nH]c(=S)[nH]c2=O)cc1
InChI	InChI=1S/C9H6N2O3S/c12-7-5-3-4(8(13)14)1-2-6(5)10-9(15)11-7/h1-3H,(H,13,14)(H2,10,11,12,15)

InChI Key

JUEVRDXLTGJBSO-UHFFFAOYSA-N

Smiles

OC(=O)c1cc2c([nH]c(=S)[nH]c2=O)cc1

InChI

InChI=1S/C9H6N2O3S/c12-7-5-3-4(8(13)14)1-2-6(5)10-9(15)11-7/h1-3H,(H,13,14)(H2,10,11,12,15)

Property Name	Value
Molecular Formula	C9H6N2O3S1
Molecular Weight	222.01
AlogP	1.32
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	1.0
Polar Surface Area	83.31
Heavy Atoms	15.0

Property Name

Value

Molecular Formula

C9H6N2O3S1

Molecular Weight

222.01

AlogP

1.32

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

1.0

Polar Surface Area

83.31

Heavy Atoms

15.0

Resources	Reference
CAS NUMBER	34330-02-4
NORMAN SUSDAT
FDA SRS	B3L8RM54QJ
PubChem	3035182
ChemSpider	2299484.0

Resources

Reference

CAS NUMBER

34330-02-4

NORMAN SUSDAT

FDA SRS

B3L8RM54QJ

PubChem

3035182

ChemSpider

2299484.0

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...

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

1,2,3,4-TETRAHYDRO-4-OXO-2-THIOXOQUINAZOLINE-6-CARBOXYLIC ACID

Structure

Physicochemical Descriptors

Cross References