EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Salt-form
EPA CompTox	DTXSID30916084

Keyword(s):

Human Metabolites

Molecule Category

Salt-form

EPA CompTox

DTXSID30916084


InChI Key	CYZBTLOUSPYJHS-UHFFFAOYSA-M
Smiles	[Cl-].OCC[N+](CC)(CCO)CC1OC1
InChI	InChI=1/C9H20NO3.ClH/c1-2-10(3-5-11,4-6-12)7-9-8-13-9;/h9,11-12H,2-8H2,1H3;1H/q+1;/p-1

InChI Key

CYZBTLOUSPYJHS-UHFFFAOYSA-M

Smiles

[Cl-].OCC[N+](CC)(CCO)CC1OC1

InChI

InChI=1/C9H20NO3.ClH/c1-2-10(3-5-11,4-6-12)7-9-8-13-9;/h9,11-12H,2-8H2,1H3;1H/q+1;/p-1

Property Name	Value
Molecular Formula	C9H20NO3
Molecular Weight	225.11
AlogP	-3.79
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	7.0
Polar Surface Area	52.99
Heavy Atoms	14.0

Property Name

Value

Molecular Formula

C9H20NO3

Molecular Weight

225.11

AlogP

-3.79

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

7.0

Polar Surface Area

52.99

Heavy Atoms

14.0

Resources	Reference
CAS NUMBER	94213-21-5
NORMAN SUSDAT
PubChem	21149817

Resources

Reference

CAS NUMBER

94213-21-5

NORMAN SUSDAT

PubChem

21149817


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).

(2,3-EPOXYPROPYL)ETHYLBIS(2-HYDROXYETHYL)AMMONIUM CHLORIDE

Structure

Physicochemical Descriptors

Cross References