EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID20177460

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID20177460


InChI Key	YSMATABRECEYRJ-UHFFFAOYSA-N
Smiles	CCCCCCCCC(=O)OOC(C)(C)C
InChI	InChI=1S/C13H26O3/c1-5-6-7-8-9-10-11-12(14)15-16-13(2,3)4/h5-11H2,1-4H3

InChI Key

YSMATABRECEYRJ-UHFFFAOYSA-N

Smiles

CCCCCCCCC(=O)OOC(C)(C)C

InChI

InChI=1S/C13H26O3/c1-5-6-7-8-9-10-11-12(14)15-16-13(2,3)4/h5-11H2,1-4H3

Property Name	Value
Molecular Formula	C13H26O3
Molecular Weight	230.19
AlogP	4.01
Hydrogen Bond Acceptor	3.0
Number of Rotational Bond	8.0
Polar Surface Area	35.53
Heavy Atoms	16.0

Property Name

Value

Molecular Formula

C13H26O3

Molecular Weight

230.19

AlogP

4.01

Hydrogen Bond Acceptor

3.0

Number of Rotational Bond

8.0

Polar Surface Area

35.53

Heavy Atoms

16.0

Resources	Reference
CAS NUMBER	22913-02-6
NORMAN SUSDAT
PubChem	89899
ChemSpider	81148.0

Resources

Reference

CAS NUMBER

22913-02-6

NORMAN SUSDAT

PubChem

89899

ChemSpider

81148.0

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 NONANEPEROXOATE

Structure

Physicochemical Descriptors

Cross References