EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	35BQ7GUH18
EPA CompTox	DTXSID4029359

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

35BQ7GUH18

EPA CompTox

DTXSID4029359


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


InChI Key	NXMXETCTWNXSFG-UHFFFAOYSA-N
Smiles	COCC(C)N
InChI	InChI=1S/C4H11NO/c1-4(5)3-6-2/h4H,3,5H2,1-2H3

InChI Key

NXMXETCTWNXSFG-UHFFFAOYSA-N

Smiles

COCC(C)N

InChI

InChI=1S/C4H11NO/c1-4(5)3-6-2/h4H,3,5H2,1-2H3

Property Name	Value
Molecular Formula	C4H11N1O1
Molecular Weight	89.08
AlogP	-0.02
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	2.0
Polar Surface Area	35.25
Molecular species	None
Aromatic Rings	0.0
Heavy Atoms	6.0

Property Name

Value

Molecular Formula

C4H11N1O1

Molecular Weight

89.08

AlogP

-0.02

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

2.0

Polar Surface Area

35.25

Molecular species

None

Aromatic Rings

0.0

Heavy Atoms

6.0

Resources	Reference
CAS NUMBER	37143-54-7
NORMAN SUSDAT
FDA SRS	35BQ7GUH18
PubChem	123458
ChemSpider	110054.0

Resources

Reference

CAS NUMBER

37143-54-7

NORMAN SUSDAT

FDA SRS

35BQ7GUH18

PubChem

123458

ChemSpider

110054.0


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-METHOXY-2-PROPYLAMINE

Structure

Physicochemical Descriptors

Cross References