EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	6PLV4J9C6P
EPA CompTox	DTXSID6051853

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

6PLV4J9C6P

EPA CompTox

DTXSID6051853


InChI Key	QCFKLVCBTZKWGY-UHFFFAOYSA-N
Smiles	CC(C)(C)C(=O)OCc1ccccc1
InChI	InChI=1S/C12H16O2/c1-12(2,3)11(13)14-9-10-7-5-4-6-8-10/h4-8H,9H2,1-3H3

InChI Key

QCFKLVCBTZKWGY-UHFFFAOYSA-N

Smiles

CC(C)(C)C(=O)OCc1ccccc1

InChI

InChI=1S/C12H16O2/c1-12(2,3)11(13)14-9-10-7-5-4-6-8-10/h4-8H,9H2,1-3H3

Property Name	Value
Molecular Formula	C12H16O2
Molecular Weight	192.12
AlogP	2.78
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	2.0
Polar Surface Area	26.3
Heavy Atoms	14.0

Property Name

Value

Molecular Formula

C12H16O2

Molecular Weight

192.12

AlogP

2.78

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

2.0

Polar Surface Area

26.3

Heavy Atoms

14.0

Resources	Reference
CAS NUMBER	2094-69-1
NORMAN SUSDAT
FDA SRS	6PLV4J9C6P
PubChem	74977
ChemSpider	67532.0

Resources

Reference

CAS NUMBER

2094-69-1

NORMAN SUSDAT

FDA SRS

6PLV4J9C6P

PubChem

74977

ChemSpider

67532.0

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

BENZYL 2,2-DIMETHYLPROPANOATE

Structure

Physicochemical Descriptors

Cross References