EcoDrugPlus


Keyword(s):	Food Contact Chemicals
Molecule Category	Free-form
EPA CompTox	DTXSID1021906

Keyword(s):

Food Contact Chemicals

Molecule Category

Free-form

EPA CompTox

DTXSID1021906


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


InChI Key	XFNJVJPLKCPIBV-UHFFFAOYSA-N
Smiles	NCCCN
InChI	InChI=1S/C3H10N2/c4-2-1-3-5/h1-5H2

InChI Key

XFNJVJPLKCPIBV-UHFFFAOYSA-N

Smiles

NCCCN

InChI

InChI=1S/C3H10N2/c4-2-1-3-5/h1-5H2

Property Name	Value
Molecular Formula	C3H10N2
Molecular Weight	74.08
AlogP	-0.71
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	2.0
Polar Surface Area	52.04
Molecular species	None
Aromatic Rings	0.0
Heavy Atoms	5.0

Property Name

Value

Molecular Formula

C3H10N2

Molecular Weight

74.08

AlogP

-0.71

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

2.0

Polar Surface Area

52.04

Molecular species

None

Aromatic Rings

0.0

Heavy Atoms

5.0

Resources	Reference
CAS NUMBER	109-76-2
NORMAN SUSDAT
PubChem	428
ChemSpider	415.0

Resources

Reference

CAS NUMBER

109-76-2

NORMAN SUSDAT

PubChem

428

ChemSpider

415.0


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).

1,3-DIAMINOPROPANE

Structure

Physicochemical Descriptors

Cross References