EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Salt-form
EPA CompTox	DTXSID90887721

Keyword(s):

Human Metabolites

Molecule Category

Salt-form

EPA CompTox

DTXSID90887721


InChI Key	JREQELSWGZJGAH-UHFFFAOYSA-N
Smiles	[Cl-].O=C(NCCC[N+](C)(C)CC(O)CCl)C(=C)C
InChI	InChI=1/C12H23ClN2O2.ClH/c1-10(2)12(17)14-6-5-7-15(3,4)9-11(16)8-13;/h11,16H,1,5-9H2,2-4H3;1H

InChI Key

JREQELSWGZJGAH-UHFFFAOYSA-N

Smiles

[Cl-].O=C(NCCC[N+](C)(C)CC(O)CCl)C(=C)C

InChI

InChI=1/C12H23ClN2O2.ClH/c1-10(2)12(17)14-6-5-7-15(3,4)9-11(16)8-13;/h11,16H,1,5-9H2,2-4H3;1H

Property Name	Value
Molecular Formula	C12H24ClN2O2
Molecular Weight	298.12
AlogP	0.81
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	8.0
Polar Surface Area	55.65
Heavy Atoms	18.0

Property Name

Value

Molecular Formula

C12H24ClN2O2

Molecular Weight

298.12

AlogP

0.81

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

8.0

Polar Surface Area

55.65

Heavy Atoms

18.0

Resources	Reference
CAS NUMBER	70729-70-3
NORMAN SUSDAT
PubChem	116860

Resources

Reference

CAS NUMBER

70729-70-3

NORMAN SUSDAT

PubChem

116860

EcoDrug+ was developed under the PREMIER 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 EcoDrug+ contains.

Elements of EcoDrug+ were developed under the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT Center for Science Ltd is thanked for providing computational resources. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

Content of EcoDrug+ is provided without guarantee for correctness.

Cite Us:

Ashenafi Legehar, Siobhán Monaghan, Mael Briand, Akseli Niemelä, Leo Ghemtio, Ziaurrehman Tanoli, A Ross Brown, Charles R Tyler, Henri Xhaard, EcoDrug PLUS: an advanced database for drug target conservation analysis and environmental risk assessment, Nucleic Acids Research, 2025, gkaf1251 Read...

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Last update: Monday, 3 November 2025

(3-CHLORO-2-HYDROXYPROPYL)DIMETHYL[3-[(2-METHYL-1-OXOALLYL)AMINO]PROPYL]AMMONIUM CHLORIDE

Structure

Physicochemical Descriptors

Cross References