EcoDrugPlus


Keyword(s):	Food Contact Chemicals
Molecule Category	Salt-form
EPA CompTox	DTXSID90234291

Keyword(s):

Food Contact Chemicals

Molecule Category

Salt-form

EPA CompTox

DTXSID90234291


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


InChI Key	CNDQYTXUVRPGMV-UHFFFAOYSA-M
Smiles	O=Cl(=O)(=O)[O-].OCC[N+](C)(C)CCCCCCCC
InChI	InChI=1/C12H28NO.ClHO4/c1-4-5-6-7-8-9-10-13(2,3)11-12-14;2-1(3,4)5/h14H,4-12H2,1-3H3;(H,2,3,4,5)/q+1;/p-1

InChI Key

CNDQYTXUVRPGMV-UHFFFAOYSA-M

Smiles

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

InChI

InChI=1/C12H28NO.ClHO4/c1-4-5-6-7-8-9-10-13(2,3)11-12-14;2-1(3,4)5/h14H,4-12H2,1-3H3;(H,2,3,4,5)/q+1;/p-1

Property Name	Value
Molecular Formula	C12H28NO
Molecular Weight	301.17
AlogP	-2.34
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	9.0
Polar Surface Area	112.47
Molecular species	None
Aromatic Rings	0.0
Heavy Atoms	19.0

Property Name

Value

Molecular Formula

C12H28NO

Molecular Weight

301.17

AlogP

-2.34

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

9.0

Polar Surface Area

112.47

Molecular species

None

Aromatic Rings

0.0

Heavy Atoms

19.0

Resources	Reference
CAS NUMBER	85153-31-7
NORMAN SUSDAT
PubChem	21149622

Resources

Reference

CAS NUMBER

85153-31-7

NORMAN SUSDAT

PubChem

21149622


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-HYDROXYETHYL)DIMETHYLOCTYLAMMONIUM PERCHLORATE

Structure

Physicochemical Descriptors

Cross References