EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	93OVL3281U
EPA CompTox	DTXSID3051628

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

93OVL3281U

EPA CompTox

DTXSID3051628


InChI Key	NBUMCEJRJRRLCA-UHFFFAOYSA-N
Smiles	CC(CC(C)(C)C)=CC(C)(C)C
InChI	InChI=1S/C12H24/c1-10(8-11(2,3)4)9-12(5,6)7/h8H,9H2,1-7H3

InChI Key

NBUMCEJRJRRLCA-UHFFFAOYSA-N

Smiles

CC(CC(C)(C)C)=CC(C)(C)C

InChI

InChI=1S/C12H24/c1-10(8-11(2,3)4)9-12(5,6)7/h8H,9H2,1-7H3

Property Name	Value
Molecular Formula	C12H24
Molecular Weight	168.19
AlogP	4.42
Number of Rotational Bond	1.0
Heavy Atoms	12.0

Property Name

Value

Molecular Formula

C12H24

Molecular Weight

168.19

AlogP

4.42

Number of Rotational Bond

1.0

Heavy Atoms

12.0

Resources	Reference
CAS NUMBER	123-48-8
NORMAN SUSDAT
FDA SRS	93OVL3281U
PubChem	31259
ChemSpider	4517186.0

Resources

Reference

CAS NUMBER

123-48-8

NORMAN SUSDAT

FDA SRS

93OVL3281U

PubChem

31259

ChemSpider

4517186.0

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

2,2,4,6,6-PENTAMETHYLHEPT-3-ENE

Structure

Physicochemical Descriptors

Cross References