EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID10369337

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID10369337


InChI Key	DDUFYKNOXPZZIW-UHFFFAOYSA-N
Smiles	O=C1NC2CC1C=C2
InChI	InChI=1S/C6H7NO/c8-6-4-1-2-5(3-4)7-6/h1-2,4-5H,3H2,(H,7,8)

InChI Key

DDUFYKNOXPZZIW-UHFFFAOYSA-N

Smiles

O=C1NC2CC1C=C2

InChI

InChI=1S/C6H7NO/c8-6-4-1-2-5(3-4)7-6/h1-2,4-5H,3H2,(H,7,8)

Property Name	Value
Molecular Formula	C6H7N1O1
Molecular Weight	109.05
AlogP	0.9
Hydrogen Bond Acceptor	1.0
Hydrogen Bond Donor	1.0
Polar Surface Area	32.59
Heavy Atoms	8.0

Property Name

Value

Molecular Formula

C6H7N1O1

Molecular Weight

109.05

AlogP

0.9

Hydrogen Bond Acceptor

1.0

Hydrogen Bond Donor

1.0

Polar Surface Area

32.59

Heavy Atoms

8.0

Resources	Reference
CAS NUMBER	79200-56-9
NORMAN SUSDAT
PubChem	548678
ChemSpider	477473.0

Resources

Reference

CAS NUMBER

79200-56-9

NORMAN SUSDAT

PubChem

548678

ChemSpider

477473.0


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).

(1R,4S)-2-AZABICYCLO[2.2.1]HEPT-5-EN-3-ONE

Structure

Physicochemical Descriptors

Cross References