EcoDrugPlus


Keyword(s):	Food Contact Chemicals
Molecule Category	Free-form
UNII	B7I54M7Z12

Keyword(s):

Food Contact Chemicals

Molecule Category

Free-form

UNII

B7I54M7Z12


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


InChI Key	SEOAESNTVSJYIF-UHFFFAOYSA-N
Smiles	C[N+](C)(C)CC(C[N+](C)(C)C)O
InChI	InChI=1S/C9H24N2O/c1-10(2,3)7-9(12)8-11(4,5)6/h9,12H,7-8H2,1-6H3/q+2

InChI Key

SEOAESNTVSJYIF-UHFFFAOYSA-N

Smiles

C[N+](C)(C)CC(C[N+](C)(C)C)O

InChI

InChI=1S/C9H24N2O/c1-10(2,3)7-9(12)8-11(4,5)6/h9,12H,7-8H2,1-6H3/q+2

Property Name	Value
Molecular Formula	C9H24N2O+2
Molecular Weight	176.19
AlogP	-0.24
Hydrogen Bond Acceptor	1.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	4.0
Polar Surface Area	20.23
Molecular species	None
Aromatic Rings	0.0
Heavy Atoms	12.0

Property Name

Value

Molecular Formula

C9H24N2O+2

Molecular Weight

176.19

AlogP

-0.24

Hydrogen Bond Acceptor

1.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

4.0

Polar Surface Area

20.23

Molecular species

None

Aromatic Rings

0.0

Heavy Atoms

12.0

Resources	Reference
CAS NUMBER	45021-15-6
NORMAN SUSDAT
FDA SRS	B7I54M7Z12
PubChem	67159

Resources

Reference

CAS NUMBER

45021-15-6

NORMAN SUSDAT

FDA SRS

B7I54M7Z12

PubChem

67159


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).

1,3-PROPANEDIAMINIUM, 2-HYDROXY-N1,N1,N1,N3,N3,N3-HEXAMETHYL-, CHLORIDE

Structure

Physicochemical Descriptors

Cross References