EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	041XBG8VQM
EPA CompTox	DTXSID20200005

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

041XBG8VQM

EPA CompTox

DTXSID20200005


InChI Key	URHPHLGQBBDTGJ-UHFFFAOYSA-N
Smiles	Cc1ccc(cc1)C(C)(C)OOC(C)(C)C
InChI	InChI=1S/C14H22O2/c1-11-7-9-12(10-8-11)14(5,6)16-15-13(2,3)4/h7-10H,1-6H3

InChI Key

URHPHLGQBBDTGJ-UHFFFAOYSA-N

Smiles

Cc1ccc(cc1)C(C)(C)OOC(C)(C)C

InChI

InChI=1S/C14H22O2/c1-11-7-9-12(10-8-11)14(5,6)16-15-13(2,3)4/h7-10H,1-6H3

Property Name	Value
Molecular Formula	C14H22O2
Molecular Weight	222.16
AlogP	3.98
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	3.0
Polar Surface Area	18.46
Heavy Atoms	16.0

Property Name

Value

Molecular Formula

C14H22O2

Molecular Weight

222.16

AlogP

3.98

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

3.0

Polar Surface Area

18.46

Heavy Atoms

16.0

Resources	Reference
CAS NUMBER	52031-76-2
NORMAN SUSDAT
FDA SRS	041XBG8VQM
PubChem	104062
ChemSpider	93948.0

Resources

Reference

CAS NUMBER

52031-76-2

NORMAN SUSDAT

FDA SRS

041XBG8VQM

PubChem

104062

ChemSpider

93948.0

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

TERT-BUTYL 1-METHYL-1-(4-TOLYL)ETHYL PEROXIDE

Structure

Physicochemical Descriptors

Cross References