EcoDrugPlus


Keyword(s):	Food Contact Chemicals
Molecule Category	Free-form
EPA CompTox	DTXSID80948577

Keyword(s):

Food Contact Chemicals

Molecule Category

Free-form

EPA CompTox

DTXSID80948577


InChI Key	BSVVEHIYIQCYHQ-UHFFFAOYSA-N
Smiles	ClC=C.CCCCOC(=O)C=C
InChI	InChI=1S/C7H12O2.C2H3Cl/c1-3-5-6-9-7(8)4-2;1-2-3/h4H,2-3,5-6H2,1H3;2H,1H2

InChI Key

BSVVEHIYIQCYHQ-UHFFFAOYSA-N

Smiles

ClC=C.CCCCOC(=O)C=C

InChI

InChI=1S/C7H12O2.C2H3Cl/c1-3-5-6-9-7(8)4-2;1-2-3/h4H,2-3,5-6H2,1H3;2H,1H2

Property Name	Value
Molecular Formula	C9H15ClO2
Molecular Weight	190.08
AlogP	2.88
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	4.0
Polar Surface Area	26.3
Heavy Atoms	12.0

Property Name

Value

Molecular Formula

C9H15ClO2

Molecular Weight

190.08

AlogP

2.88

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

4.0

Polar Surface Area

26.3

Heavy Atoms

12.0

Resources	Reference
CAS NUMBER	25702-34-5
NORMAN SUSDAT
PubChem	168409

Resources

Reference

CAS NUMBER

25702-34-5

NORMAN SUSDAT

PubChem

168409

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, Henri Xhaard, EcoDrug PLUS: an advanced database for drug target conservation analysis and environmental risk assessment, Nucleic Acids Research, 2025, gkaf1251 Read...

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

Last update: Monday, 3 November 2025

2-PROPENOIC ACID, BUTYL ESTER, POLYMER WITH CHLOROETHENE

Structure

Physicochemical Descriptors

Cross References