EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	YB7P3Z8JZX
EPA CompTox	DTXSID40234089

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

YB7P3Z8JZX

EPA CompTox

DTXSID40234089


InChI Key	SXMVQVKIMXRILP-UHFFFAOYSA-N
Smiles	CC(=CCCC1(C)OCC(C)(C)CO1)C
InChI	InChI=1S/C13H24O2/c1-11(2)7-6-8-13(5)14-9-12(3,4)10-15-13/h7H,6,8-10H2,1-5H3

InChI Key

SXMVQVKIMXRILP-UHFFFAOYSA-N

Smiles

CC(=CCCC1(C)OCC(C)(C)CO1)C

InChI

InChI=1S/C13H24O2/c1-11(2)7-6-8-13(5)14-9-12(3,4)10-15-13/h7H,6,8-10H2,1-5H3

Property Name	Value
Molecular Formula	C13H24O2
Molecular Weight	212.18
AlogP	3.52
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	3.0
Polar Surface Area	18.46
Heavy Atoms	15.0

Property Name

Value

Molecular Formula

C13H24O2

Molecular Weight

212.18

AlogP

3.52

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

3.0

Polar Surface Area

18.46

Heavy Atoms

15.0

Resources	Reference
CAS NUMBER	85030-15-5
NORMAN SUSDAT
FDA SRS	YB7P3Z8JZX
PubChem	95982
ChemSpider	86650.0

Resources

Reference

CAS NUMBER

85030-15-5

NORMAN SUSDAT

FDA SRS

YB7P3Z8JZX

PubChem

95982

ChemSpider

86650.0

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

2,5,5-TRIMETHYL-2-(4-METHYL-3-PENTENYL)-1,3-DIOXANE

Structure

Physicochemical Descriptors

Cross References