EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	I7KOV03HGS
EPA CompTox	DTXSID9047128

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

I7KOV03HGS

EPA CompTox

DTXSID9047128


InChI Key	XXIKYCPRDXIMQM-UHFFFAOYSA-N
Smiles	CC(C)=CCOC(C)=O
InChI	InChI=1S/C7H12O2/c1-6(2)4-5-9-7(3)8/h4H,5H2,1-3H3

InChI Key

XXIKYCPRDXIMQM-UHFFFAOYSA-N

Smiles

CC(C)=CCOC(C)=O

InChI

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

Property Name	Value
Molecular Formula	C7H12O2
Molecular Weight	128.08
AlogP	1.52
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	2.0
Polar Surface Area	26.3
Heavy Atoms	9.0

Property Name

Value

Molecular Formula

C7H12O2

Molecular Weight

128.08

AlogP

1.52

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

2.0

Polar Surface Area

26.3

Heavy Atoms

9.0

Resources	Reference
CAS NUMBER	1191-16-8
NORMAN SUSDAT
FDA SRS	I7KOV03HGS
PubChem	14489
ChemSpider	13834.0

Resources

Reference

CAS NUMBER

1191-16-8

NORMAN SUSDAT

FDA SRS

I7KOV03HGS

PubChem

14489

ChemSpider

13834.0

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, Volume 54, Issue D1, 6 January 2026, Pages D1397–D1404, https://doi.org/10.1093/nar/gkaf1251

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

Last update: Monday, 3 November 2025

3,3-DIMETHYLALLYL ACETATE

Structure

Physicochemical Descriptors

Cross References