EcoDrugPlus


Keyword(s):	Plastic additives ; Food Contact Chemicals
Molecule Category	Salt-form

Keyword(s):

Plastic additives ; Food Contact Chemicals

Molecule Category

Salt-form


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


InChI Key	IHBKAGRPNRKYAO-UHFFFAOYSA-M
Smiles	COS(=O)(=O)[O-].CC(=C)C(=O)OCC[N+](C)(C)C
InChI	InChI=1/C9H18NO2.CH4O4S/c1-8(2)9(11)12-7-6-10(3,4)5;1-5-6(2,3)4/h1,6-7H2,2-5H3;1H3,(H,2,3,4)/q+1;/p-1

InChI Key

IHBKAGRPNRKYAO-UHFFFAOYSA-M

Smiles

COS(=O)(=O)[O-].CC(=C)C(=O)OCC[N+](C)(C)C

InChI

InChI=1/C9H18NO2.CH4O4S/c1-8(2)9(11)12-7-6-10(3,4)5;1-5-6(2,3)4/h1,6-7H2,2-5H3;1H3,(H,2,3,4)/q+1;/p-1

Property Name	Value
Molecular Formula	C10H21NO6S
Molecular Weight	283.11
AlogP	-0.1
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	0.0
Number of Rotational Bond	5.0
Polar Surface Area	92.73
Molecular species	None
Aromatic Rings	0.0
Heavy Atoms	18.0

Property Name

Value

Molecular Formula

C10H21NO6S

Molecular Weight

283.11

AlogP

-0.1

Hydrogen Bond Acceptor

6.0

Hydrogen Bond Donor

0.0

Number of Rotational Bond

5.0

Polar Surface Area

92.73

Molecular species

None

Aromatic Rings

0.0

Heavy Atoms

18.0

Resources	Reference
CAS NUMBER	6891-44-7
NORMAN SUSDAT

Resources

Reference

CAS NUMBER

6891-44-7

NORMAN SUSDAT


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).

[2-(METHACRYLOYLOXY)ETHYL]TRIMETHYLAMMONIUM METHYL SULPHATE

Structure

Physicochemical Descriptors

Cross References