EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID7068976

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID7068976


InChI Key	RJMSGTVQHHFVLK-UHFFFAOYSA-N
Smiles	CCCCCCCCC(OCC)OCC
InChI	InChI=1S/C13H28O2/c1-4-7-8-9-10-11-12-13(14-5-2)15-6-3/h13H,4-12H2,1-3H3

InChI Key

RJMSGTVQHHFVLK-UHFFFAOYSA-N

Smiles

CCCCCCCCC(OCC)OCC

InChI

InChI=1S/C13H28O2/c1-4-7-8-9-10-11-12-13(14-5-2)15-6-3/h13H,4-12H2,1-3H3

Property Name	Value
Molecular Formula	C13H28O2
Molecular Weight	216.21
AlogP	4.14
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	11.0
Polar Surface Area	18.46
Heavy Atoms	15.0

Property Name

Value

Molecular Formula

C13H28O2

Molecular Weight

216.21

AlogP

4.14

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

11.0

Polar Surface Area

18.46

Heavy Atoms

15.0

Resources	Reference
CAS NUMBER	54815-13-3
NORMAN SUSDAT
PubChem	108625
ChemSpider	97671.0

Resources

Reference

CAS NUMBER

54815-13-3

NORMAN SUSDAT

PubChem

108625

ChemSpider

97671.0

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...

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

NONANE, 1,1-DIETHOXY-

Structure

Physicochemical Descriptors

Cross References