EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	N5HY74U44K
EPA CompTox	DTXSID2072099

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

N5HY74U44K

EPA CompTox

DTXSID2072099


InChI Key	BNGPSCLHKGSOLB-UHFFFAOYSA-N
Smiles	CN(CCO)S(=O)(=O)c1cc2ccc(O)cc2cc1
InChI	InChI=1S/C13H15NO4S/c1-14(6-7-15)19(17,18)13-5-3-10-8-12(16)4-2-11(10)9-13/h2-5,8-9,15-16H,6-7H2,1H3

InChI Key

BNGPSCLHKGSOLB-UHFFFAOYSA-N

Smiles

CN(CCO)S(=O)(=O)c1cc2ccc(O)cc2cc1

InChI

InChI=1S/C13H15NO4S/c1-14(6-7-15)19(17,18)13-5-3-10-8-12(16)4-2-11(10)9-13/h2-5,8-9,15-16H,6-7H2,1H3

Property Name	Value
Molecular Formula	C13H15N1O4S1
Molecular Weight	281.07
AlogP	1.16
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	4.0
Polar Surface Area	77.84
Heavy Atoms	19.0

Property Name

Value

Molecular Formula

C13H15N1O4S1

Molecular Weight

281.07

AlogP

1.16

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

4.0

Polar Surface Area

77.84

Heavy Atoms

19.0

Resources	Reference
CAS NUMBER	70682-63-2
NORMAN SUSDAT
FDA SRS	N5HY74U44K
PubChem	116793
ChemSpider	100141.0

Resources

Reference

CAS NUMBER

70682-63-2

NORMAN SUSDAT

FDA SRS

N5HY74U44K

PubChem

116793

ChemSpider

100141.0

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, Volume 54, Issue D1, 6 January 2026, Pages D1397–D1404, https://doi.org/10.1093/nar/gkaf1251

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

2-NAPHTHALENESULFONAMIDE, 6-HYDROXY-N-(2-HYDROXYETHYL)-N-METHYL-

Structure

Physicochemical Descriptors

Cross References