EcoDrugPlus


Keyword(s):	Drinking Water Chemicals
Molecule Category	Salt-form
UNII	HE7Z9G0YMA
EPA CompTox	DTXSID7052109

Keyword(s):

Drinking Water Chemicals

Molecule Category

Salt-form

UNII

HE7Z9G0YMA

EPA CompTox

DTXSID7052109


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


InChI Key	LQLJZSJKRYTKTP-UHFFFAOYSA-N
Smiles	[Cl-].C[NH+](C)CCCl
InChI	InChI=1S/C4H10ClN.ClH/c1-6(2)4-3-5;/h3-4H2,1-2H3;1H

InChI Key

LQLJZSJKRYTKTP-UHFFFAOYSA-N

Smiles

[Cl-].C[NH+](C)CCCl

InChI

InChI=1S/C4H10ClN.ClH/c1-6(2)4-3-5;/h3-4H2,1-2H3;1H

Property Name	Value
Molecular Formula	C4H11Cl2N
Molecular Weight	143.03
AlogP	1.21
Hydrogen Bond Acceptor	1.0
Hydrogen Bond Donor	0.0
Number of Rotational Bond	2.0
Polar Surface Area	3.24
Molecular species	None
Aromatic Rings	0.0
Heavy Atoms	7.0

Property Name

Value

Molecular Formula

C4H11Cl2N

Molecular Weight

143.03

AlogP

1.21

Hydrogen Bond Acceptor

1.0

Hydrogen Bond Donor

0.0

Number of Rotational Bond

2.0

Polar Surface Area

3.24

Molecular species

None

Aromatic Rings

0.0

Heavy Atoms

7.0

Resources	Reference
CAS NUMBER	4584-46-7
NORMAN SUSDAT
FDA SRS	HE7Z9G0YMA
PubChem	11636816
ChemSpider	19508.0

Resources

Reference

CAS NUMBER

4584-46-7

NORMAN SUSDAT

FDA SRS

HE7Z9G0YMA

PubChem

11636816

ChemSpider

19508.0


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-CHLOROETHYL)DIMETHYLAMINE HYDROCHLORIDE

Structure

Physicochemical Descriptors

Cross References