EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	KN477H2CAU
EPA CompTox	DTXSID80240649

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

KN477H2CAU

EPA CompTox

DTXSID80240649


InChI Key	AYMZQSQRCFSZCR-UHFFFAOYSA-N
Smiles	CC(C)(C)CCOCCC(C)(C)C
InChI	InChI=1S/C12H26O/c1-11(2,3)7-9-13-10-8-12(4,5)6/h7-10H2,1-6H3

InChI Key

AYMZQSQRCFSZCR-UHFFFAOYSA-N

Smiles

CC(C)(C)CCOCCC(C)(C)C

InChI

InChI=1S/C12H26O/c1-11(2,3)7-9-13-10-8-12(4,5)6/h7-10H2,1-6H3

Property Name	Value
Molecular Formula	C12H26O1
Molecular Weight	186.2
AlogP	3.88
Hydrogen Bond Acceptor	1.0
Number of Rotational Bond	4.0
Polar Surface Area	9.23
Heavy Atoms	13.0

Property Name

Value

Molecular Formula

C12H26O1

Molecular Weight

186.2

AlogP

3.88

Hydrogen Bond Acceptor

1.0

Number of Rotational Bond

4.0

Polar Surface Area

9.23

Heavy Atoms

13.0

Resources	Reference
CAS NUMBER	94113-51-6
NORMAN SUSDAT
FDA SRS	KN477H2CAU
PubChem	22662188
ChemSpider	11527813.0

Resources

Reference

CAS NUMBER

94113-51-6

NORMAN SUSDAT

FDA SRS

KN477H2CAU

PubChem

22662188

ChemSpider

11527813.0

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

1,1'-OXYBIS(3,3-DIMETHYLBUTANE)

Structure

Physicochemical Descriptors

Cross References