EcoDrugPlus


Keyword(s):	Food Contact Chemicals
Molecule Category	Salt-form
UNII	T8AN58F7LI
EPA CompTox	DTXSID20885891

Keyword(s):

Food Contact Chemicals

Molecule Category

Salt-form

UNII

T8AN58F7LI

EPA CompTox

DTXSID20885891


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


InChI Key	OEIXGLMQZVLOQX-UHFFFAOYSA-N
Smiles	[Cl-].C[N+](C)(C)CCCNC(=O)C=C
InChI	InChI=1S/C9H18N2O.ClH/c1-5-9(12)10-7-6-8-11(2,3)4;/h5H,1,6-8H2,2-4H3;1H

InChI Key

OEIXGLMQZVLOQX-UHFFFAOYSA-N

Smiles

[Cl-].C[N+](C)(C)CCCNC(=O)C=C

InChI

InChI=1S/C9H18N2O.ClH/c1-5-9(12)10-7-6-8-11(2,3)4;/h5H,1,6-8H2,2-4H3;1H

Property Name	Value
Molecular Formula	C9H19ClN2O
Molecular Weight	206.12
AlogP	0.45
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	0.0
Number of Rotational Bond	5.0
Polar Surface Area	35.42
Molecular species	None
Aromatic Rings	0.0
Heavy Atoms	13.0

Property Name

Value

Molecular Formula

C9H19ClN2O

Molecular Weight

206.12

AlogP

0.45

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

0.0

Number of Rotational Bond

5.0

Polar Surface Area

35.42

Molecular species

None

Aromatic Rings

0.0

Heavy Atoms

13.0

Resources	Reference
CAS NUMBER	45021-77-0
NORMAN SUSDAT
FDA SRS	T8AN58F7LI

Resources

Reference

CAS NUMBER

45021-77-0

NORMAN SUSDAT

FDA SRS

T8AN58F7LI


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).

(3-ACRYLAMIDOPROPYL)TRIMETHYLAMMONIUM CHLORIDE

Structure

Physicochemical Descriptors

Cross References