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


Active Pharmaceutical Ingredients Bioactive chemicals	Exact Similarity SubStructure	Threshold (%) >= 70


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
Molecular species	None
Aromatic Rings	1.0
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

Molecular species

None

Aromatic Rings

1.0

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


PREMIER has received funding from the 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 this manuscript contains. Elements of the website have been developed under projects PREMIER and the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT is thanked for providing computational resources. Content of the website is provided without guarantee for correctness. Data has been collected and integrated from multiple public sources, for the largest: FDA, HUGO Gene Nomenclature Committee, ChEMBL, IUPHAR/BPS guide to pharmacology, Reactome, UniProt, and Ensembl. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

PREMIER has received funding from the 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 this manuscript contains.

Elements of the website have been developed under projects PREMIER and the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT is thanked for providing computational resources. Content of the website is provided without guarantee for correctness. Data has been collected and integrated from multiple public sources, for the largest: FDA, HUGO Gene Nomenclature Committee, ChEMBL, IUPHAR/BPS guide to pharmacology, Reactome, UniProt, and Ensembl. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

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

Structure

Physicochemical Descriptors

Cross References