EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	MN9674YUG7
EPA CompTox	DTXSID8029159

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

MN9674YUG7

EPA CompTox

DTXSID8029159


InChI Key	LFEHSRSSAGQWNI-UHFFFAOYSA-N
Smiles	CC(C)CC(C)CC(O)CC(C)C
InChI	InChI=1S/C12H26O/c1-9(2)6-11(5)8-12(13)7-10(3)4/h9-13H,6-8H2,1-5H3

InChI Key

LFEHSRSSAGQWNI-UHFFFAOYSA-N

Smiles

CC(C)CC(C)CC(O)CC(C)C

InChI

InChI=1S/C12H26O/c1-9(2)6-11(5)8-12(13)7-10(3)4/h9-13H,6-8H2,1-5H3

Property Name	Value
Molecular Formula	C12H26O1
Molecular Weight	186.2
AlogP	3.47
Hydrogen Bond Acceptor	1.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	6.0
Polar Surface Area	20.23
Heavy Atoms	13.0

Property Name

Value

Molecular Formula

C12H26O1

Molecular Weight

186.2

AlogP

3.47

Hydrogen Bond Acceptor

1.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

6.0

Polar Surface Area

20.23

Heavy Atoms

13.0

Resources	Reference
CAS NUMBER	123-17-1
NORMAN SUSDAT
FDA SRS	MN9674YUG7
PubChem	61056
ChemSpider	55015.0

Resources

Reference

CAS NUMBER

123-17-1

NORMAN SUSDAT

FDA SRS

MN9674YUG7

PubChem

61056

ChemSpider

55015.0

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

2,6,8-TRIMETHYL-4-NONANOL

Structure

Physicochemical Descriptors

Cross References