EcoDrugPlus


Keyword(s):	Food Contact Chemicals
Molecule Category	Free-form
UNII	9K6D6JV8VZ
EPA CompTox	DTXSID0064751

Keyword(s):

Food Contact Chemicals

Molecule Category

Free-form

UNII

9K6D6JV8VZ

EPA CompTox

DTXSID0064751


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


InChI Key	TWXCJZHSMRBNGO-UHFFFAOYSA-N
Smiles	CCCCCCCCCCOCCCN
InChI	InChI=1S/C13H29NO/c1-2-3-4-5-6-7-8-9-12-15-13-10-11-14/h2-14H2,1H3

InChI Key

TWXCJZHSMRBNGO-UHFFFAOYSA-N

Smiles

CCCCCCCCCCOCCCN

InChI

InChI=1S/C13H29NO/c1-2-3-4-5-6-7-8-9-12-15-13-10-11-14/h2-14H2,1H3

Property Name	Value
Molecular Formula	C13H29N1O1
Molecular Weight	215.22
AlogP	3.49
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	12.0
Polar Surface Area	35.25
Molecular species	None
Aromatic Rings	0.0
Heavy Atoms	15.0

Property Name

Value

Molecular Formula

C13H29N1O1

Molecular Weight

215.22

AlogP

3.49

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

12.0

Polar Surface Area

35.25

Molecular species

None

Aromatic Rings

0.0

Heavy Atoms

15.0

Resources	Reference
CAS NUMBER	7617-78-9
NORMAN SUSDAT
FDA SRS	9K6D6JV8VZ
PubChem	82088
ChemSpider	73774.0

Resources

Reference

CAS NUMBER

7617-78-9

NORMAN SUSDAT

FDA SRS

9K6D6JV8VZ

PubChem

82088

ChemSpider

73774.0


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).

1-PROPANAMINE, 3-(DECYLOXY)-

Structure

Physicochemical Descriptors

Cross References