EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	J2P37M0RDA
EPA CompTox	DTXSID40232702

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

J2P37M0RDA

EPA CompTox

DTXSID40232702


InChI Key	QSTCJVAUTDWHRS-UHFFFAOYSA-N
Smiles	Cc1c(C(=O)O)c(no1)c1cccs1
InChI	InChI=1S/C9H7NO3S/c1-5-7(9(11)12)8(10-13-5)6-3-2-4-14-6/h2-4H,1H3,(H,11,12)

InChI Key

QSTCJVAUTDWHRS-UHFFFAOYSA-N

Smiles

Cc1c(C(=O)O)c(no1)c1cccs1

InChI

InChI=1S/C9H7NO3S/c1-5-7(9(11)12)8(10-13-5)6-3-2-4-14-6/h2-4H,1H3,(H,11,12)

Property Name	Value
Molecular Formula	C9H7N1O3S1
Molecular Weight	209.01
AlogP	2.41
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	2.0
Polar Surface Area	63.33
Heavy Atoms	14.0

Property Name

Value

Molecular Formula

C9H7N1O3S1

Molecular Weight

209.01

AlogP

2.41

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

2.0

Polar Surface Area

63.33

Heavy Atoms

14.0

Resources	Reference
CAS NUMBER	83817-53-2
NORMAN SUSDAT
FDA SRS	J2P37M0RDA
PubChem	3019367
ChemSpider	2286613.0

Resources

Reference

CAS NUMBER

83817-53-2

NORMAN SUSDAT

FDA SRS

J2P37M0RDA

PubChem

3019367

ChemSpider

2286613.0

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

5-METHYL-3-(2-THIENYL)ISOXAZOLE-4-CARBOXYLIC ACID

Structure

Physicochemical Descriptors

Cross References