EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	V2ZNV3M8X8
EPA CompTox	DTXSID60234309

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

V2ZNV3M8X8

EPA CompTox

DTXSID60234309


InChI Key	POHYRDMTJGJYHH-UHFFFAOYSA-N
Smiles	CC(C)(C)CC(C)(C)OOC(C)(C)C
InChI	InChI=1S/C12H26O2/c1-10(2,3)9-12(7,8)14-13-11(4,5)6/h9H2,1-8H3

InChI Key

POHYRDMTJGJYHH-UHFFFAOYSA-N

Smiles

CC(C)(C)CC(C)(C)OOC(C)(C)C

InChI

InChI=1S/C12H26O2/c1-10(2,3)9-12(7,8)14-13-11(4,5)6/h9H2,1-8H3

Property Name	Value
Molecular Formula	C12H26O2
Molecular Weight	202.19
AlogP	3.95
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	3.0
Polar Surface Area	18.46
Heavy Atoms	14.0

Property Name

Value

Molecular Formula

C12H26O2

Molecular Weight

202.19

AlogP

3.95

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

3.0

Polar Surface Area

18.46

Heavy Atoms

14.0

Resources	Reference
CAS NUMBER	85153-88-4
NORMAN SUSDAT
FDA SRS	V2ZNV3M8X8
PubChem	3020458
ChemSpider	2287342.0

Resources

Reference

CAS NUMBER

85153-88-4

NORMAN SUSDAT

FDA SRS

V2ZNV3M8X8

PubChem

3020458

ChemSpider

2287342.0

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...

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Last update: Monday, 3 November 2025

TERT-BUTYL 1,1,3,3-TETRAMETHYLBUTYL PEROXIDE

Structure

Physicochemical Descriptors

Cross References