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


Active Pharmaceutical Ingredients Bioactive chemicals	Exact Similarity SubStructure	Threshold (%) >= 70


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
Hydrogen Bond Donor	0.0
Number of Rotational Bond	1.0
Polar Surface Area	74.27
Molecular species	None
Aromatic Rings	2.0
Heavy Atoms	19.0

Property Name

Value

Molecular Formula

C13H13NaO4S

Molecular Weight

288.04

AlogP

-0.82

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

0.0

Number of Rotational Bond

1.0

Polar Surface Area

74.27

Molecular species

None

Aromatic Rings

2.0

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


PREMIER has received funding from the 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 this manuscript contains. Elements of the website have been developed under projects PREMIER and the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT is thanked for providing computational resources. Content of the website is provided without guarantee for correctness. Data has been collected and integrated from multiple public sources, for the largest: FDA, HUGO Gene Nomenclature Committee, ChEMBL, IUPHAR/BPS guide to pharmacology, Reactome, UniProt, and Ensembl. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

PREMIER has received funding from the 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 this manuscript contains.

Elements of the website have been developed under projects PREMIER and the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT is thanked for providing computational resources. Content of the website is provided without guarantee for correctness. Data has been collected and integrated from multiple public sources, for the largest: FDA, HUGO Gene Nomenclature Committee, ChEMBL, IUPHAR/BPS guide to pharmacology, Reactome, UniProt, and Ensembl. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

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

Structure

Physicochemical Descriptors

Cross References