EcoDrugPlus


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

Keyword(s):

Drinking Water Chemicals

Molecule Category

Free-form


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
Number of Rotational Bond	3.0
Polar Surface Area	43.37
Heavy Atoms	10.0

Property Name

Value

Molecular Formula

C7H10O3

Molecular Weight

142.06

AlogP

0.69

Hydrogen Bond Acceptor

3.0

Number of Rotational Bond

3.0

Polar Surface Area

43.37

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

EcoDrug+ was developed under the PREMIER 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 EcoDrug+ contains.

Elements of EcoDrug+ were developed under the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT Center for Science Ltd is thanked for providing computational resources. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

Content of EcoDrug+ is provided without guarantee for correctness.

Cite Us:

Ashenafi Legehar, Siobhán Monaghan, Mael Briand, Akseli Niemelä, Leo Ghemtio, Ziaurrehman Tanoli, A. Ross Brown, Charles R. Tyler, and Henri Xhaard. EcoDrugPLUS: An advanced database for drug target conservation analysis and environmental risk assessment. Nucleic Acids Research. In press.

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

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

Structure

Physicochemical Descriptors

Cross References