EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	OBE9XQ0O96
EPA CompTox	DTXSID4059675

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

OBE9XQ0O96

EPA CompTox

DTXSID4059675


InChI Key	IMUUNYPYNWXUBO-UHFFFAOYSA-N
Smiles	Nc1ccc(cc1S(O)(=O)=O)S(O)(=O)=O
InChI	InChI=1S/C6H7NO6S2/c7-5-2-1-4(14(8,9)10)3-6(5)15(11,12)13/h1-3H,7H2,(H,8,9,10)(H,11,12,13)

InChI Key

IMUUNYPYNWXUBO-UHFFFAOYSA-N

Smiles

Nc1ccc(cc1S(O)(=O)=O)S(O)(=O)=O

InChI

InChI=1S/C6H7NO6S2/c7-5-2-1-4(14(8,9)10)3-6(5)15(11,12)13/h1-3H,7H2,(H,8,9,10)(H,11,12,13)

Property Name	Value
Molecular Formula	C6H7N1O6S2
Molecular Weight	252.97
AlogP	-0.24
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	2.0
Polar Surface Area	134.76
Heavy Atoms	15.0

Property Name

Value

Molecular Formula

C6H7N1O6S2

Molecular Weight

252.97

AlogP

-0.24

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

2.0

Polar Surface Area

134.76

Heavy Atoms

15.0

Resources	Reference
CAS NUMBER	137-51-9
NORMAN SUSDAT
FDA SRS	OBE9XQ0O96
PubChem	67304
ChemSpider	60636.0

Resources

Reference

CAS NUMBER

137-51-9

NORMAN SUSDAT

FDA SRS

OBE9XQ0O96

PubChem

67304

ChemSpider

60636.0


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).

1,3-BENZENEDISULFONIC ACID, 4-AMINO-

Structure

Physicochemical Descriptors

Cross References