EcoDrugPlus


Keyword(s):	Plastic additives ; Food Contact Chemicals
Molecule Category	Salt-form
UNII	KJM5A6A3YL
EPA CompTox	DTXSID7051476

Keyword(s):

Plastic additives ; Food Contact Chemicals

Molecule Category

Salt-form

UNII

KJM5A6A3YL

EPA CompTox

DTXSID7051476


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


InChI Key	GKQHIYSTBXDYNQ-UHFFFAOYSA-M
Smiles	[Cl-].CCCCCCCCCCCC[n+]1ccccc1
InChI	InChI=1/C17H30N.ClH/c1-2-3-4-5-6-7-8-9-10-12-15-18-16-13-11-14-17-18;/h11,13-14,16-17H,2-10,12,15H2,1H3;1H/q+1;/p-1

InChI Key

GKQHIYSTBXDYNQ-UHFFFAOYSA-M

Smiles

[Cl-].CCCCCCCCCCCC[n+]1ccccc1

InChI

InChI=1/C17H30N.ClH/c1-2-3-4-5-6-7-8-9-10-12-15-18-16-13-11-14-17-18;/h11,13-14,16-17H,2-10,12,15H2,1H3;1H/q+1;/p-1

Property Name	Value
Molecular Formula	C17H30ClN
Molecular Weight	283.21
AlogP	1.9
Hydrogen Bond Acceptor	0.0
Hydrogen Bond Donor	0.0
Number of Rotational Bond	11.0
Polar Surface Area	3.88
Molecular species	None
Aromatic Rings	1.0
Heavy Atoms	19.0

Property Name

Value

Molecular Formula

C17H30ClN

Molecular Weight

283.21

AlogP

1.9

Hydrogen Bond Acceptor

0.0

Hydrogen Bond Donor

0.0

Number of Rotational Bond

11.0

Polar Surface Area

3.88

Molecular species

None

Aromatic Rings

1.0

Heavy Atoms

19.0

Resources	Reference
CAS NUMBER	104-74-5
NORMAN SUSDAT
FDA SRS	KJM5A6A3YL

Resources

Reference

CAS NUMBER

104-74-5

NORMAN SUSDAT

FDA SRS

KJM5A6A3YL


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-DODECYLPYRIDINIUM CHLORIDE

Structure

Physicochemical Descriptors

Cross References