EcoDrugPlus


Keyword(s):	Food Contact Chemicals
Molecule Category	Free-form
UNII	4B479FVZ19
EPA CompTox	DTXSID20228406

Keyword(s):

Food Contact Chemicals

Molecule Category

Free-form

UNII

4B479FVZ19

EPA CompTox

DTXSID20228406


InChI Key	ZVMWAVZRUZDYMV-UHFFFAOYSA-N
Smiles	CC(C)CCOC(=O)CCc1ccco1
InChI	InChI=1S/C12H18O3/c1-10(2)7-9-15-12(13)6-5-11-4-3-8-14-11/h3-4,8,10H,5-7,9H2,1-2H3

InChI Key

ZVMWAVZRUZDYMV-UHFFFAOYSA-N

Smiles

CC(C)CCOC(=O)CCc1ccco1

InChI

InChI=1S/C12H18O3/c1-10(2)7-9-15-12(13)6-5-11-4-3-8-14-11/h3-4,8,10H,5-7,9H2,1-2H3

Property Name	Value
Molecular Formula	C12H18O3
Molecular Weight	210.13
AlogP	2.8
Hydrogen Bond Acceptor	3.0
Number of Rotational Bond	6.0
Polar Surface Area	39.44
Heavy Atoms	15.0

Property Name

Value

Molecular Formula

C12H18O3

Molecular Weight

210.13

AlogP

2.8

Hydrogen Bond Acceptor

3.0

Number of Rotational Bond

6.0

Polar Surface Area

39.44

Heavy Atoms

15.0

Resources	Reference
CAS NUMBER	7779-67-1
NORMAN SUSDAT
FDA SRS	4B479FVZ19
PubChem	538506
ChemSpider	87035.0

Resources

Reference

CAS NUMBER

7779-67-1

NORMAN SUSDAT

FDA SRS

4B479FVZ19

PubChem

538506

ChemSpider

87035.0

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

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Last update: Monday, 3 November 2025

ISOAMYL 3-(2-FURAN)PROPIONATE

Structure

Physicochemical Descriptors

Cross References