EcoDrugPlus


Keyword(s):	Drinking Water Chemicals ; Food Contact Chemicals
Molecule Category	Salt-form
UNII	VNK45Y7BA1
EPA CompTox	DTXSID8024600

Keyword(s):

Drinking Water Chemicals ; Food Contact Chemicals

Molecule Category

Salt-form

UNII

VNK45Y7BA1

EPA CompTox

DTXSID8024600


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


InChI Key	KXHPPCXNWTUNSB-UHFFFAOYSA-M
Smiles	[Cl-].C[N+](C)(C)Cc1ccccc1
InChI	InChI=1S/C10H16N.ClH/c1-11(2,3)9-10-7-5-4-6-8-10;/h4-8H,9H2,1-3H3;1H/q+1;/p-1

InChI Key

KXHPPCXNWTUNSB-UHFFFAOYSA-M

Smiles

[Cl-].C[N+](C)(C)Cc1ccccc1

InChI

InChI=1S/C10H16N.ClH/c1-11(2,3)9-10-7-5-4-6-8-10;/h4-8H,9H2,1-3H3;1H/q+1;/p-1

Property Name	Value
Molecular Formula	C10H16ClN
Molecular Weight	185.1
AlogP	-1.1
Hydrogen Bond Acceptor	0.0
Hydrogen Bond Donor	0.0
Number of Rotational Bond	2.0
Polar Surface Area	0.0
Molecular species	None
Aromatic Rings	1.0
Heavy Atoms	12.0

Property Name

Value

Molecular Formula

C10H16ClN

Molecular Weight

185.1

AlogP

-1.1

Hydrogen Bond Acceptor

0.0

Hydrogen Bond Donor

0.0

Number of Rotational Bond

2.0

Polar Surface Area

0.0

Molecular species

None

Aromatic Rings

1.0

Heavy Atoms

12.0

Resources	Reference
CAS NUMBER	56-93-9
NORMAN SUSDAT
FDA SRS	VNK45Y7BA1

Resources

Reference

CAS NUMBER

56-93-9

NORMAN SUSDAT

FDA SRS

VNK45Y7BA1


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).

BENZYLTRIMETHYLAMMONIUM CHLORIDE

Structure

Physicochemical Descriptors

Cross References