EcoDrugPlus


Keyword(s):	Food Contact Chemicals ; Drinking Water Chemicals ; Plastic additives
Molecule Category	Free-form

Keyword(s):

Food Contact Chemicals ; Drinking Water Chemicals ; Plastic additives

Molecule Category

Free-form


InChI Key	FXNDIJDIPNCZQJ-UHFFFAOYSA-N
Smiles	CC(=C)CC(C)(C)C
InChI	InChI=1S/C8H16/c1-7(2)6-8(3,4)5/h1,6H2,2-5H3

InChI Key

FXNDIJDIPNCZQJ-UHFFFAOYSA-N

Smiles

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

InChI

InChI=1S/C8H16/c1-7(2)6-8(3,4)5/h1,6H2,2-5H3

Property Name	Value
Molecular Formula	C8H16
Molecular Weight	112.13
AlogP	3.0
Number of Rotational Bond	1.0
Heavy Atoms	8.0

Property Name

Value

Molecular Formula

C8H16

Molecular Weight

112.13

AlogP

3.0

Number of Rotational Bond

1.0

Heavy Atoms

8.0

Resources	Reference
CAS NUMBER	25167-70-8
NORMAN SUSDAT
PubChem	7868
ChemSpider	7580.0

Resources

Reference

CAS NUMBER

25167-70-8

NORMAN SUSDAT

PubChem

7868

ChemSpider

7580.0

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

2,4,4-TRIMETHYLPENTENE

Structure

Physicochemical Descriptors

Cross References