EcoDrugPlus


Keyword(s):	Food Contact Chemicals
Molecule Category	Salt-form
EPA CompTox	DTXSID501002541

Keyword(s):

Food Contact Chemicals

Molecule Category

Salt-form

EPA CompTox

DTXSID501002541


InChI Key	NZJZESFWUYOSTM-UHFFFAOYSA-M
Smiles	[Na+].C=O.CC1=CC2=C(C=C1C)C(=CC=C2)S([O-])(=O)=O
InChI	InChI=1S/C12H12O3S.CH2O.Na/c1-8-6-10-4-3-5-12(16(13,14)15)11(10)7-9(8)2;1-2;/h3-7H,1-2H3,(H,13,14,15);1H2;/q;;+1/p-1

InChI Key

NZJZESFWUYOSTM-UHFFFAOYSA-M

Smiles

[Na+].C=O.CC1=CC2=C(C=C1C)C(=CC=C2)S([O-])(=O)=O

InChI

InChI=1S/C12H12O3S.CH2O.Na/c1-8-6-10-4-3-5-12(16(13,14)15)11(10)7-9(8)2;1-2;/h3-7H,1-2H3,(H,13,14,15);1H2;/q;;+1/p-1

Property Name	Value
Molecular Formula	C13H13NaO4S
Molecular Weight	288.04
AlogP	-0.82
Hydrogen Bond Acceptor	4.0
Number of Rotational Bond	1.0
Polar Surface Area	74.27
Heavy Atoms	19.0

Property Name

Value

Molecular Formula

C13H13NaO4S

Molecular Weight

288.04

AlogP

-0.82

Hydrogen Bond Acceptor

4.0

Number of Rotational Bond

1.0

Polar Surface Area

74.27

Heavy Atoms

19.0

Resources	Reference
CAS NUMBER	82199-01-7
NORMAN SUSDAT
PubChem	23674271

Resources

Reference

CAS NUMBER

82199-01-7

NORMAN SUSDAT

PubChem

23674271

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...

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Last update: Monday, 3 November 2025

1,6-DIMETHYLNAPHTHALENESULPHONIC ACID, SODIUM SALT - FORMALDEHYDE, COPOLYMER

Structure

Physicochemical Descriptors

Cross References