EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	N96404R1FH

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

N96404R1FH


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


InChI Key	NMQQBXHZBNUXGJ-UHFFFAOYSA-N
Smiles	O=C(OC=CC=C)C
InChI	InChI=1/C6H8O2/c1-3-4-5-8-6(2)7/h3-5H,1H2,2H3

InChI Key

NMQQBXHZBNUXGJ-UHFFFAOYSA-N

Smiles

O=C(OC=CC=C)C

InChI

InChI=1/C6H8O2/c1-3-4-5-8-6(2)7/h3-5H,1H2,2H3

Property Name	Value
Molecular Formula	C6H8O2
Molecular Weight	112.05
AlogP	1.25
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	0.0
Number of Rotational Bond	2.0
Polar Surface Area	26.3
Molecular species	None
Aromatic Rings	0.0
Heavy Atoms	8.0

Property Name

Value

Molecular Formula

C6H8O2

Molecular Weight

112.05

AlogP

1.25

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

0.0

Number of Rotational Bond

2.0

Polar Surface Area

26.3

Molecular species

None

Aromatic Rings

0.0

Heavy Atoms

8.0

Resources	Reference
CAS NUMBER	1515-76-0
NORMAN SUSDAT
FDA SRS	N96404R1FH
PubChem	15195

Resources

Reference

CAS NUMBER

1515-76-0

NORMAN SUSDAT

FDA SRS

N96404R1FH

PubChem

15195


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-BUTADIENYL ACETATE

Structure

Physicochemical Descriptors

Cross References