EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	E7SVT590VA
EPA CompTox	DTXSID80204307

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

E7SVT590VA

EPA CompTox

DTXSID80204307


InChI Key	ZISGTWODACVVLQ-UHFFFAOYSA-N
Smiles	Cc1cc(C)nc(SCC(=O)O)n1
InChI	InChI=1S/C8H10N2O2S/c1-5-3-6(2)10-8(9-5)13-4-7(11)12/h3H,4H2,1-2H3,(H,11,12)

InChI Key

ZISGTWODACVVLQ-UHFFFAOYSA-N

Smiles

Cc1cc(C)nc(SCC(=O)O)n1

InChI

InChI=1S/C8H10N2O2S/c1-5-3-6(2)10-8(9-5)13-4-7(11)12/h3H,4H2,1-2H3,(H,11,12)

Property Name	Value
Molecular Formula	C8H10N2O2S1
Molecular Weight	198.05
AlogP	1.27
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	3.0
Polar Surface Area	63.08
Heavy Atoms	13.0

Property Name

Value

Molecular Formula

C8H10N2O2S1

Molecular Weight

198.05

AlogP

1.27

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

3.0

Polar Surface Area

63.08

Heavy Atoms

13.0

Resources	Reference
CAS NUMBER	55749-30-9
NORMAN SUSDAT
FDA SRS	E7SVT590VA
PubChem	41567
ChemSpider	37929.0

Resources

Reference

CAS NUMBER

55749-30-9

NORMAN SUSDAT

FDA SRS

E7SVT590VA

PubChem

41567

ChemSpider

37929.0

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

ACETIC ACID, (4,6-DIMETHYLPYRIMIDIN-2-YLTHIO)-

Structure

Physicochemical Descriptors

Cross References