EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	4RQU6FCK95
EPA CompTox	DTXSID80213015

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

4RQU6FCK95

EPA CompTox

DTXSID80213015


InChI Key	SBPQKRDZOWFQJU-UHFFFAOYSA-N
Smiles	Nc1ccc(NC(=O)C(=O)O)c(c1)S(=O)(=O)O
InChI	InChI=1S/C8H8N2O6S/c9-4-1-2-5(10-7(11)8(12)13)6(3-4)17(14,15)16/h1-3H,9H2,(H,10,11)(H,12,13)(H,14,15,16)

InChI Key

SBPQKRDZOWFQJU-UHFFFAOYSA-N

Smiles

Nc1ccc(NC(=O)C(=O)O)c(c1)S(=O)(=O)O

InChI

InChI=1S/C8H8N2O6S/c9-4-1-2-5(10-7(11)8(12)13)6(3-4)17(14,15)16/h1-3H,9H2,(H,10,11)(H,12,13)(H,14,15,16)

Property Name	Value
Molecular Formula	C8H8N2O6S1
Molecular Weight	260.01
AlogP	-0.46
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	4.0
Number of Rotational Bond	2.0
Polar Surface Area	146.79
Heavy Atoms	17.0

Property Name

Value

Molecular Formula

C8H8N2O6S1

Molecular Weight

260.01

AlogP

-0.46

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

4.0

Number of Rotational Bond

2.0

Polar Surface Area

146.79

Heavy Atoms

17.0

Resources	Reference
CAS NUMBER	6364-15-4
NORMAN SUSDAT
FDA SRS	4RQU6FCK95
PubChem	80717
ChemSpider	72884.0

Resources

Reference

CAS NUMBER

6364-15-4

NORMAN SUSDAT

FDA SRS

4RQU6FCK95

PubChem

80717

ChemSpider

72884.0

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, and Henri Xhaard. EcoDrugPLUS: An advanced database for drug target conservation analysis and environmental risk assessment. Nucleic Acids Research. In press.

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

Last update: Monday, 3 November 2025

((4-AMINO-2-SULPHOPHENYL)AMINO)OXOACETIC ACID

Structure

Physicochemical Descriptors

Cross References