EcoDrugPlus


Keyword(s):	Drinking Water Chemicals ; Persistent mobile and Toxic Substances
Molecule Category	Free-form
EPA CompTox	DTXSID201334981

Keyword(s):

Drinking Water Chemicals ; Persistent mobile and Toxic Substances

Molecule Category

Free-form

EPA CompTox

DTXSID201334981


InChI Key	LTPSRQRIPCVMKQ-UHFFFAOYSA-M
Smiles	Cc1ccc(N)c(S(=O)(=O)[O-])c1
InChI	InChI=1S/C7H9NO3S/c1-5-2-3-6(8)7(4-5)12(9,10)11/h2-4H,8H2,1H3,(H,9,10,11)/p-1

InChI Key

LTPSRQRIPCVMKQ-UHFFFAOYSA-M

Smiles

Cc1ccc(N)c(S(=O)(=O)[O-])c1

InChI

InChI=1S/C7H9NO3S/c1-5-2-3-6(8)7(4-5)12(9,10)11/h2-4H,8H2,1H3,(H,9,10,11)/p-1

Property Name	Value
Molecular Formula	C7H8NNaO3S
Molecular Weight	186.02
AlogP	0.48
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	1.0
Polar Surface Area	83.22
Heavy Atoms	12.0

Property Name

Value

Molecular Formula

C7H8NNaO3S

Molecular Weight

186.02

AlogP

0.48

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

1.0

Polar Surface Area

83.22

Heavy Atoms

12.0

Resources	Reference
CAS NUMBER	54914-95-3
NORMAN SUSDAT
PubChem	23681683
ChemSpider	15969748.0

Resources

Reference

CAS NUMBER

54914-95-3

NORMAN SUSDAT

PubChem

23681683

ChemSpider

15969748.0

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

2-AMINO-5-METHYL-BENZENESULFONIC ACID SODIUM SALT (1:1)

Structure

Physicochemical Descriptors

Cross References