EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	33H6W3M27N
EPA CompTox	DTXSID10200453

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

33H6W3M27N

EPA CompTox

DTXSID10200453


InChI Key	APIMXAGCLCGUGB-UHFFFAOYSA-N
Smiles	Nc1ncc(CC(=O)O)s1
InChI	InChI=1S/C5H6N2O2S/c6-5-7-2-3(10-5)1-4(8)9/h2H,1H2,(H2,6,7)(H,8,9)

InChI Key

APIMXAGCLCGUGB-UHFFFAOYSA-N

Smiles

Nc1ncc(CC(=O)O)s1

InChI

InChI=1S/C5H6N2O2S/c6-5-7-2-3(10-5)1-4(8)9/h2H,1H2,(H2,6,7)(H,8,9)

Property Name	Value
Molecular Formula	C5H6N2O2S1
Molecular Weight	158.01
AlogP	0.18
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	2.0
Polar Surface Area	76.94
Heavy Atoms	10.0

Property Name

Value

Molecular Formula

C5H6N2O2S1

Molecular Weight

158.01

AlogP

0.18

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

2.0

Polar Surface Area

76.94

Heavy Atoms

10.0

Resources	Reference
CAS NUMBER	52454-66-7
NORMAN SUSDAT
FDA SRS	33H6W3M27N
ChemSpider	94071.0

Resources

Reference

CAS NUMBER

52454-66-7

NORMAN SUSDAT

FDA SRS

33H6W3M27N

ChemSpider

94071.0

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

2-AMINOTHIAZOL-5-ACETIC ACID

Structure

Physicochemical Descriptors

Cross References