EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	5E2OT6T2PS
EPA CompTox	DTXSID8044751

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

5E2OT6T2PS

EPA CompTox

DTXSID8044751


InChI Key	LDCCBULMAFILCT-UHFFFAOYSA-N
Smiles	Nc1cc(ccc1S(O)(=O)=O)S(O)(=O)=O
InChI	InChI=1S/C6H7NO6S2/c7-5-3-4(14(8,9)10)1-2-6(5)15(11,12)13/h1-3H,7H2,(H,8,9,10)(H,11,12,13)

InChI Key

LDCCBULMAFILCT-UHFFFAOYSA-N

Smiles

Nc1cc(ccc1S(O)(=O)=O)S(O)(=O)=O

InChI

InChI=1S/C6H7NO6S2/c7-5-3-4(14(8,9)10)1-2-6(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	98-44-2
NORMAN SUSDAT
FDA SRS	5E2OT6T2PS
PubChem	60988
ChemSpider	54949.0

Resources

Reference

CAS NUMBER

98-44-2

NORMAN SUSDAT

FDA SRS

5E2OT6T2PS

PubChem

60988

ChemSpider

54949.0

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-AMINOBENZENE-1,4-DISULFONIC ACID

Structure

Physicochemical Descriptors

Cross References