EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	VNY67UE37B
EPA CompTox	DTXSID00201570

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

VNY67UE37B

EPA CompTox

DTXSID00201570


InChI Key	CHURJRSXCYIYQX-UHFFFAOYSA-N
Smiles	CCCCCCCCCCCC(OCC)OCC
InChI	InChI=1S/C16H34O2/c1-4-7-8-9-10-11-12-13-14-15-16(17-5-2)18-6-3/h16H,4-15H2,1-3H3

InChI Key

CHURJRSXCYIYQX-UHFFFAOYSA-N

Smiles

CCCCCCCCCCCC(OCC)OCC

InChI

InChI=1S/C16H34O2/c1-4-7-8-9-10-11-12-13-14-15-16(17-5-2)18-6-3/h16H,4-15H2,1-3H3

Property Name	Value
Molecular Formula	C16H34O2
Molecular Weight	258.26
AlogP	5.31
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	14.0
Polar Surface Area	18.46
Heavy Atoms	18.0

Property Name

Value

Molecular Formula

C16H34O2

Molecular Weight

258.26

AlogP

5.31

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

14.0

Polar Surface Area

18.46

Heavy Atoms

18.0

Resources	Reference
CAS NUMBER	53405-98-4
NORMAN SUSDAT
FDA SRS	VNY67UE37B
PubChem	104487
ChemSpider	94331.0

Resources

Reference

CAS NUMBER

53405-98-4

NORMAN SUSDAT

FDA SRS

VNY67UE37B

PubChem

104487

ChemSpider

94331.0

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

1,1-DIETHOXYDODECANE

Structure

Physicochemical Descriptors

Cross References