EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID6074382

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID6074382


InChI Key	PKDBKVJGYKPROI-LUAWRHEFSA-N
Smiles	CC(C)CCCC=C(/O)C(C)(C)C
InChI	InChI=1S/C12H24O/c1-10(2)8-6-7-9-11(13)12(3,4)5/h9-10,13H,6-8H2,1-5H3/b11-9-

InChI Key

PKDBKVJGYKPROI-LUAWRHEFSA-N

Smiles

CC(C)CCCC=C(/O)C(C)(C)C

InChI

InChI=1S/C12H24O/c1-10(2)8-6-7-9-11(13)12(3,4)5/h9-10,13H,6-8H2,1-5H3/b11-9-

Property Name	Value
Molecular Formula	C12H24O1
Molecular Weight	184.18
AlogP	4.3
Hydrogen Bond Acceptor	1.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	4.0
Polar Surface Area	20.23
Heavy Atoms	13.0

Property Name

Value

Molecular Formula

C12H24O1

Molecular Weight

184.18

AlogP

4.3

Hydrogen Bond Acceptor

1.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

4.0

Polar Surface Area

20.23

Heavy Atoms

13.0

Resources	Reference
CAS NUMBER	93882-22-5
NORMAN SUSDAT
PubChem	6442064
ChemSpider	4946167.0

Resources

Reference

CAS NUMBER

93882-22-5

NORMAN SUSDAT

PubChem

6442064

ChemSpider

4946167.0

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

NONEN-3-OL, 2,2,8-TRIMETHYL-

Structure

Physicochemical Descriptors

Cross References