EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	8CX3GB2U9G
EPA CompTox	DTXSID30225623

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

8CX3GB2U9G

EPA CompTox

DTXSID30225623


InChI Key	DFAFZVPNKONQTA-UHFFFAOYSA-N
Smiles	CC1(C)COCCOCCOCCOCCO1
InChI	InChI=1S/C12H24O5/c1-12(2)11-16-8-7-14-4-3-13-5-6-15-9-10-17-12/h3-11H2,1-2H3

InChI Key

DFAFZVPNKONQTA-UHFFFAOYSA-N

Smiles

CC1(C)COCCOCCOCCOCCO1

InChI

InChI=1S/C12H24O5/c1-12(2)11-16-8-7-14-4-3-13-5-6-15-9-10-17-12/h3-11H2,1-2H3

Property Name	Value
Molecular Formula	C12H24O5
Molecular Weight	248.16
AlogP	0.86
Hydrogen Bond Acceptor	5.0
Polar Surface Area	46.15
Heavy Atoms	17.0

Property Name

Value

Molecular Formula

C12H24O5

Molecular Weight

248.16

AlogP

0.86

Hydrogen Bond Acceptor

5.0

Polar Surface Area

46.15

Heavy Atoms

17.0

Resources	Reference
CAS NUMBER	74649-90-4
NORMAN SUSDAT
FDA SRS	8CX3GB2U9G
PubChem	12597912
ChemSpider	21163035.0

Resources

Reference

CAS NUMBER

74649-90-4

NORMAN SUSDAT

FDA SRS

8CX3GB2U9G

PubChem

12597912

ChemSpider

21163035.0

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

2,2-DIMETHYL-1,4,7,10,13-PENTAOXACYCLOPENTADECANE

Structure

Physicochemical Descriptors

Cross References