EcoDrugPlus


Keyword(s):	Food Contact Chemicals
Molecule Category	Salt-form
UNII	PH41D05744
EPA CompTox	DTXSID6023810

Keyword(s):

Food Contact Chemicals

Molecule Category

Salt-form

UNII

PH41D05744

EPA CompTox

DTXSID6023810


InChI Key	UREZNYTWGJKWBI-UHFFFAOYSA-M
Smiles	[Cl-].CC(C)(C)CC(C)(C)c1ccc(OCCOCC[N+](C)(C)Cc2ccccc2)cc1
InChI	InChI=1/C27H42NO2.ClH/c1-26(2,3)22-27(4,5)24-13-15-25(16-14-24)30-20-19-29-18-17-28(6,7)21-23-11-9-8-10-12-23;/h8-16H,17-22H2,1-7H3;1H/q+1;/p-1

InChI Key

UREZNYTWGJKWBI-UHFFFAOYSA-M

Smiles

[Cl-].CC(C)(C)CC(C)(C)c1ccc(OCCOCC[N+](C)(C)Cc2ccccc2)cc1

InChI

InChI=1/C27H42NO2.ClH/c1-26(2,3)22-27(4,5)24-13-15-25(16-14-24)30-20-19-29-18-17-28(6,7)21-23-11-9-8-10-12-23;/h8-16H,17-22H2,1-7H3;1H/q+1;/p-1

Property Name	Value
Molecular Formula	C27H42ClNO2
Molecular Weight	447.29
AlogP	3.08
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	11.0
Polar Surface Area	18.46
Heavy Atoms	31.0

Property Name

Value

Molecular Formula

C27H42ClNO2

Molecular Weight

447.29

AlogP

3.08

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

11.0

Polar Surface Area

18.46

Heavy Atoms

31.0

Resources	Reference
CAS NUMBER	121-54-0
NORMAN SUSDAT
FDA SRS	PH41D05744

Resources

Reference

CAS NUMBER

121-54-0

NORMAN SUSDAT

FDA SRS

PH41D05744


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).

BENZETHONIUM CHLORIDE

Structure

Physicochemical Descriptors

Cross References