EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	NWW345VUM2
EPA CompTox	DTXSID8059267

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

NWW345VUM2

EPA CompTox

DTXSID8059267


InChI Key	QKZIVVMOMKTVIK-UHFFFAOYSA-N
Smiles	[O-]S(=O)(=O)CNc1ccccc1
InChI	InChI=1S/C7H9NO3S/c9-12(10,11)6-8-7-4-2-1-3-5-7/h1-5,8H,6H2,(H,9,10,11)

InChI Key

QKZIVVMOMKTVIK-UHFFFAOYSA-N

Smiles

[O-]S(=O)(=O)CNc1ccccc1

InChI

InChI=1S/C7H9NO3S/c9-12(10,11)6-8-7-4-2-1-3-5-7/h1-5,8H,6H2,(H,9,10,11)

Property Name	Value
Molecular Formula	C7H9N1O3S1
Molecular Weight	187.03
AlogP	0.94
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	3.0
Polar Surface Area	66.4
Heavy Atoms	12.0

Property Name

Value

Molecular Formula

C7H9N1O3S1

Molecular Weight

187.03

AlogP

0.94

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

3.0

Polar Surface Area

66.4

Heavy Atoms

12.0

Resources	Reference
CAS NUMBER	103-06-0
NORMAN SUSDAT
FDA SRS	NWW345VUM2
PubChem	66894
ChemSpider	60256.0

Resources

Reference

CAS NUMBER

103-06-0

NORMAN SUSDAT

FDA SRS

NWW345VUM2

PubChem

66894

ChemSpider

60256.0

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

METHANESULFONIC ACID, (PHENYLAMINO)-

Structure

Physicochemical Descriptors

Cross References