EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID4066888

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID4066888


InChI Key	MHJFWPOZAIOCQL-UHFFFAOYSA-N
Smiles	CC(C)(C)C(=O)OOC(C)(C)c1ccccc1
InChI	InChI=1S/C14H20O3/c1-13(2,3)12(15)16-17-14(4,5)11-9-7-6-8-10-11/h6-10H,1-5H3

InChI Key

MHJFWPOZAIOCQL-UHFFFAOYSA-N

Smiles

CC(C)(C)C(=O)OOC(C)(C)c1ccccc1

InChI

InChI=1S/C14H20O3/c1-13(2,3)12(15)16-17-14(4,5)11-9-7-6-8-10-11/h6-10H,1-5H3

Property Name	Value
Molecular Formula	C14H20O3
Molecular Weight	236.14
AlogP	3.44
Hydrogen Bond Acceptor	3.0
Number of Rotational Bond	3.0
Polar Surface Area	35.53
Heavy Atoms	17.0

Property Name

Value

Molecular Formula

C14H20O3

Molecular Weight

236.14

AlogP

3.44

Hydrogen Bond Acceptor

3.0

Number of Rotational Bond

3.0

Polar Surface Area

35.53

Heavy Atoms

17.0

Resources	Reference
CAS NUMBER	23383-59-7
NORMAN SUSDAT
PubChem	90081
ChemSpider	81321.0

Resources

Reference

CAS NUMBER

23383-59-7

NORMAN SUSDAT

PubChem

90081

ChemSpider

81321.0

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...

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

Last update: Monday, 3 November 2025

PROPANEPEROXOIC ACID, 2,2-DIMETHYL-, 1-METHYL-1-PHENYLETHYL ESTER

Structure

Physicochemical Descriptors

Cross References