EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	X5M28DHP3K
EPA CompTox	DTXSID5059616

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

X5M28DHP3K

EPA CompTox

DTXSID5059616


InChI Key	MTJGVAJYTOXFJH-UHFFFAOYSA-N
Smiles	Nc1cc(c2cccc(c2c1)S(O)(=O)=O)S(O)(=O)=O
InChI	InChI=1S/C10H9NO6S2/c11-6-4-8-7(10(5-6)19(15,16)17)2-1-3-9(8)18(12,13)14/h1-5H,11H2,(H,12,13,14)(H,15,16,17)

InChI Key

MTJGVAJYTOXFJH-UHFFFAOYSA-N

Smiles

Nc1cc(c2cccc(c2c1)S(O)(=O)=O)S(O)(=O)=O

InChI

InChI=1S/C10H9NO6S2/c11-6-4-8-7(10(5-6)19(15,16)17)2-1-3-9(8)18(12,13)14/h1-5H,11H2,(H,12,13,14)(H,15,16,17)

Property Name	Value
Molecular Formula	C10H9N1O6S2
Molecular Weight	302.99
AlogP	0.92
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	2.0
Polar Surface Area	134.76
Heavy Atoms	19.0

Property Name

Value

Molecular Formula

C10H9N1O6S2

Molecular Weight

302.99

AlogP

0.92

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

2.0

Polar Surface Area

134.76

Heavy Atoms

19.0

Resources	Reference
CAS NUMBER	131-27-1
NORMAN SUSDAT
FDA SRS	X5M28DHP3K
PubChem	8563
ChemSpider	8245.0

Resources

Reference

CAS NUMBER

131-27-1

NORMAN SUSDAT

FDA SRS

X5M28DHP3K

PubChem

8563

ChemSpider

8245.0

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

1,5-NAPHTHALENEDISULFONIC ACID, 3-AMINO-

Structure

Physicochemical Descriptors

Cross References