EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	BCP4VEY7D7
EPA CompTox	DTXSID50187956

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

BCP4VEY7D7

EPA CompTox

DTXSID50187956


InChI Key	XMZZQSLRRDAHIW-UHFFFAOYSA-N
Smiles	CC(C)(O)CCCCCCCCC=C
InChI	InChI=1S/C13H26O/c1-4-5-6-7-8-9-10-11-12-13(2,3)14/h4,14H,1,5-12H2,2-3H3

InChI Key

XMZZQSLRRDAHIW-UHFFFAOYSA-N

Smiles

CC(C)(O)CCCCCCCCC=C

InChI

InChI=1S/C13H26O/c1-4-5-6-7-8-9-10-11-12-13(2,3)14/h4,14H,1,5-12H2,2-3H3

Property Name	Value
Molecular Formula	C13H26O1
Molecular Weight	198.2
AlogP	4.06
Hydrogen Bond Acceptor	1.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	9.0
Polar Surface Area	20.23
Heavy Atoms	14.0

Property Name

Value

Molecular Formula

C13H26O1

Molecular Weight

198.2

AlogP

4.06

Hydrogen Bond Acceptor

1.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

9.0

Polar Surface Area

20.23

Heavy Atoms

14.0

Resources	Reference
CAS NUMBER	34386-60-2
NORMAN SUSDAT
FDA SRS	BCP4VEY7D7
PubChem	118672
ChemSpider	106049.0

Resources

Reference

CAS NUMBER

34386-60-2

NORMAN SUSDAT

FDA SRS

BCP4VEY7D7

PubChem

118672

ChemSpider

106049.0

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

2-METHYLDODEC-11-EN-2-OL

Structure

Physicochemical Descriptors

Cross References