EcoDrugPlus


Keyword(s):	Drinking Water Chemicals
Molecule Category	Free-form

Keyword(s):

Drinking Water Chemicals

Molecule Category

Free-form


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


InChI Key	LPDDKAJRWGPGSI-ZZXKWVIFSA-N
Smiles	CC(=O)OCC=C(/C)C=O
InChI	InChI=1S/C7H10O3/c1-6(5-8)3-4-10-7(2)9/h3,5H,4H2,1-2H3/b6-3+

InChI Key

LPDDKAJRWGPGSI-ZZXKWVIFSA-N

Smiles

CC(=O)OCC=C(/C)C=O

InChI

InChI=1S/C7H10O3/c1-6(5-8)3-4-10-7(2)9/h3,5H,4H2,1-2H3/b6-3+

Property Name	Value
Molecular Formula	C7H10O3
Molecular Weight	142.06
AlogP	0.69
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	0.0
Number of Rotational Bond	3.0
Polar Surface Area	43.37
Molecular species	None
Aromatic Rings	0.0
Heavy Atoms	10.0

Property Name

Value

Molecular Formula

C7H10O3

Molecular Weight

142.06

AlogP

0.69

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

0.0

Number of Rotational Bond

3.0

Polar Surface Area

43.37

Molecular species

None

Aromatic Rings

0.0

Heavy Atoms

10.0

Resources	Reference
CAS NUMBER	26586-02-7
NORMAN SUSDAT
PubChem	6365337
ChemSpider	4896129.0

Resources

Reference

CAS NUMBER

26586-02-7

NORMAN SUSDAT

PubChem

6365337

ChemSpider

4896129.0


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).

(E)-3-FORMYLBUT-2-ENYL ACETATE

Structure

Physicochemical Descriptors

Cross References