EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	85MCW6FX7W
EPA CompTox	DTXSID7068502

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

85MCW6FX7W

EPA CompTox

DTXSID7068502


InChI Key	UGTLNJSCSSEXDI-UHFFFAOYSA-N
Smiles	NS(=O)(=O)c1cccc2c(cccc12)S(=O)(=O)N
InChI	InChI=1S/C10H10N2O4S2/c11-17(13,14)9-5-1-3-7-8(9)4-2-6-10(7)18(12,15)16/h1-6H,(H2,11,13,14)(H2,12,15,16)

InChI Key

UGTLNJSCSSEXDI-UHFFFAOYSA-N

Smiles

NS(=O)(=O)c1cccc2c(cccc12)S(=O)(=O)N

InChI

InChI=1S/C10H10N2O4S2/c11-17(13,14)9-5-1-3-7-8(9)4-2-6-10(7)18(12,15)16/h1-6H,(H2,11,13,14)(H2,12,15,16)

Property Name	Value
Molecular Formula	C10H10N2O4S2
Molecular Weight	286.01
AlogP	0.13
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	2.0
Polar Surface Area	120.32
Heavy Atoms	18.0

Property Name

Value

Molecular Formula

C10H10N2O4S2

Molecular Weight

286.01

AlogP

0.13

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

2.0

Polar Surface Area

120.32

Heavy Atoms

18.0

Resources	Reference
CAS NUMBER	49650-84-2
NORMAN SUSDAT
FDA SRS	85MCW6FX7W
PubChem	96237
ChemSpider	86877.0

Resources

Reference

CAS NUMBER

49650-84-2

NORMAN SUSDAT

FDA SRS

85MCW6FX7W

PubChem

96237

ChemSpider

86877.0

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-NAPHTHALENEDISULFONAMIDE

Structure

Physicochemical Descriptors

Cross References