EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	LB6CGE487R
EPA CompTox	DTXSID2058918

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

LB6CGE487R

EPA CompTox

DTXSID2058918


InChI Key	HAODCXVRFDVUMY-UHFFFAOYSA-N
Smiles	Nc1ccc2ccccc2c1CS(=O)(=O)O
InChI	InChI=1S/C11H11NO3S/c12-11-6-5-8-3-1-2-4-9(8)10(11)7-16(13,14)15/h1-6H,7,12H2,(H,13,14,15)

InChI Key

HAODCXVRFDVUMY-UHFFFAOYSA-N

Smiles

Nc1ccc2ccccc2c1CS(=O)(=O)O

InChI

InChI=1S/C11H11NO3S/c12-11-6-5-8-3-1-2-4-9(8)10(11)7-16(13,14)15/h1-6H,7,12H2,(H,13,14,15)

Property Name	Value
Molecular Formula	C11H11N1O3S1
Molecular Weight	237.05
AlogP	1.81
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	2.0
Polar Surface Area	80.39
Heavy Atoms	16.0

Property Name

Value

Molecular Formula

C11H11N1O3S1

Molecular Weight

237.05

AlogP

1.81

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

2.0

Polar Surface Area

80.39

Heavy Atoms

16.0

Resources	Reference
CAS NUMBER	85-09-6
NORMAN SUSDAT
FDA SRS	LB6CGE487R
PubChem	66552
ChemSpider	59923.0

Resources

Reference

CAS NUMBER

85-09-6

NORMAN SUSDAT

FDA SRS

LB6CGE487R

PubChem

66552

ChemSpider

59923.0

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-NAPHTHALENEMETHANESULFONIC ACID, 2-AMINO-

Structure

Physicochemical Descriptors

Cross References