EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	68L13E286X
EPA CompTox	DTXSID30868211

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

68L13E286X

EPA CompTox

DTXSID30868211


InChI Key	AFTPEBDOGXRMNQ-UHFFFAOYSA-N
Smiles	CCC(C)CC(C)(C)C
InChI	InChI=1/C9H20/c1-6-8(2)7-9(3,4)5/h8H,6-7H2,1-5H3

InChI Key

AFTPEBDOGXRMNQ-UHFFFAOYSA-N

Smiles

CCC(C)CC(C)(C)C

InChI

InChI=1/C9H20/c1-6-8(2)7-9(3,4)5/h8H,6-7H2,1-5H3

Property Name	Value
Molecular Formula	C9H20
Molecular Weight	128.16
AlogP	3.47
Number of Rotational Bond	2.0
Heavy Atoms	9.0

Property Name

Value

Molecular Formula

C9H20

Molecular Weight

128.16

AlogP

3.47

Number of Rotational Bond

2.0

Heavy Atoms

9.0

Resources	Reference
CAS NUMBER	16747-26-5
NORMAN SUSDAT
FDA SRS	68L13E286X
PubChem	28022

Resources

Reference

CAS NUMBER

16747-26-5

NORMAN SUSDAT

FDA SRS

68L13E286X

PubChem

28022

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-TRIMETHYLHEXANE

Structure

Physicochemical Descriptors

Cross References