EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	B8S9EKV7AU
EPA CompTox	DTXSID90223408

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

B8S9EKV7AU

EPA CompTox

DTXSID90223408


InChI Key	VMASTYPGLHRVNL-UHFFFAOYSA-N
Smiles	Nc1nc(cs1)C(=O)C(=O)O
InChI	InChI=1S/C5H4N2O3S/c6-5-7-2(1-11-5)3(8)4(9)10/h1H,(H2,6,7)(H,9,10)

InChI Key

VMASTYPGLHRVNL-UHFFFAOYSA-N

Smiles

Nc1nc(cs1)C(=O)C(=O)O

InChI

InChI=1S/C5H4N2O3S/c6-5-7-2(1-11-5)3(8)4(9)10/h1H,(H2,6,7)(H,9,10)

Property Name	Value
Molecular Formula	C5H4N2O3S1
Molecular Weight	171.99
AlogP	-0.18
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	2.0
Polar Surface Area	94.01
Heavy Atoms	11.0

Property Name

Value

Molecular Formula

C5H4N2O3S1

Molecular Weight

171.99

AlogP

-0.18

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

2.0

Polar Surface Area

94.01

Heavy Atoms

11.0

Resources	Reference
CAS NUMBER	73150-67-1
NORMAN SUSDAT
FDA SRS	B8S9EKV7AU
PubChem	12783320
ChemSpider	11330565.0

Resources

Reference

CAS NUMBER

73150-67-1

NORMAN SUSDAT

FDA SRS

B8S9EKV7AU

PubChem

12783320

ChemSpider

11330565.0

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-AMINO-ALPHA-OXOTHIAZOL-4-ACETIC ACID

Structure

Physicochemical Descriptors

Cross References