EcoDrugPlus


Keyword(s):	Human Metabolites ; Drinking Water Chemicals
Molecule Category	Free-form
UNII	6EJW8B6WEY

Keyword(s):

Human Metabolites ; Drinking Water Chemicals

Molecule Category

Free-form

UNII

6EJW8B6WEY


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


InChI Key	MEHLEOUIWVWVBF-UHFFFAOYSA-N
Smiles	CC(=O)OC(C=C)C#N
InChI	InChI=1S/C6H7NO2/c1-3-6(4-7)9-5(2)8/h3,6H,1H2,2H3

InChI Key

MEHLEOUIWVWVBF-UHFFFAOYSA-N

Smiles

CC(=O)OC(C=C)C#N

InChI

InChI=1S/C6H7NO2/c1-3-6(4-7)9-5(2)8/h3,6H,1H2,2H3

Property Name	Value
Molecular Formula	C6H7N1O2
Molecular Weight	125.05
AlogP	0.63
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	0.0
Number of Rotational Bond	2.0
Polar Surface Area	50.09
Molecular species	None
Aromatic Rings	0.0
Heavy Atoms	9.0

Property Name

Value

Molecular Formula

C6H7N1O2

Molecular Weight

125.05

AlogP

0.63

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

0.0

Number of Rotational Bond

2.0

Polar Surface Area

50.09

Molecular species

None

Aromatic Rings

0.0

Heavy Atoms

9.0

Resources	Reference
CAS NUMBER	15667-63-7
NORMAN SUSDAT
FDA SRS	6EJW8B6WEY
PubChem	85891
ChemSpider	77478.0

Resources

Reference

CAS NUMBER

15667-63-7

NORMAN SUSDAT

FDA SRS

6EJW8B6WEY

PubChem

85891

ChemSpider

77478.0


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-CYANOALLYL ACETATE

Structure

Physicochemical Descriptors

Cross References