EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	2ESX92WW6E
EPA CompTox	DTXSID40165369

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

2ESX92WW6E

EPA CompTox

DTXSID40165369


InChI Key	SOEWHLJEXIKEPN-UHFFFAOYSA-N
Smiles	COc1ccc(OC(C)(C)C)cc1
InChI	InChI=1S/C11H16O2/c1-11(2,3)13-10-7-5-9(12-4)6-8-10/h5-8H,1-4H3

InChI Key

SOEWHLJEXIKEPN-UHFFFAOYSA-N

Smiles

COc1ccc(OC(C)(C)C)cc1

InChI

InChI=1S/C11H16O2/c1-11(2,3)13-10-7-5-9(12-4)6-8-10/h5-8H,1-4H3

Property Name	Value
Molecular Formula	C11H16O2
Molecular Weight	180.12
AlogP	2.87
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	2.0
Polar Surface Area	18.46
Heavy Atoms	13.0

Property Name

Value

Molecular Formula

C11H16O2

Molecular Weight

180.12

AlogP

2.87

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

2.0

Polar Surface Area

18.46

Heavy Atoms

13.0

Resources	Reference
CAS NUMBER	15360-00-6
NORMAN SUSDAT
FDA SRS	2ESX92WW6E
PubChem	84881
ChemSpider	76572.0

Resources

Reference

CAS NUMBER

15360-00-6

NORMAN SUSDAT

FDA SRS

2ESX92WW6E

PubChem

84881

ChemSpider

76572.0

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

P-TERT-BUTOXYANISOLE

Structure

Physicochemical Descriptors

Cross References