EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	WOJ1QVR6OA
EPA CompTox	DTXSID6060343

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

WOJ1QVR6OA

EPA CompTox

DTXSID6060343


InChI Key	RLPGDEORIPLBNF-UHFFFAOYSA-N
Smiles	CC(C)C(C)C(C)C
InChI	InChI=1S/C8H18/c1-6(2)8(5)7(3)4/h6-8H,1-5H3

InChI Key

RLPGDEORIPLBNF-UHFFFAOYSA-N

Smiles

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

InChI

InChI=1S/C8H18/c1-6(2)8(5)7(3)4/h6-8H,1-5H3

Property Name	Value
Molecular Formula	C8H18
Molecular Weight	114.14
AlogP	2.93
Number of Rotational Bond	2.0
Heavy Atoms	8.0

Property Name

Value

Molecular Formula

C8H18

Molecular Weight

114.14

AlogP

2.93

Number of Rotational Bond

2.0

Heavy Atoms

8.0

Resources	Reference
CAS NUMBER	565-75-3
NORMAN SUSDAT
FDA SRS	WOJ1QVR6OA
PubChem	11269
ChemSpider	10795.0

Resources

Reference

CAS NUMBER

565-75-3

NORMAN SUSDAT

FDA SRS

WOJ1QVR6OA

PubChem

11269

ChemSpider

10795.0

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

2,3,4-TRIMETHYLPENTANE

Structure

Physicochemical Descriptors

Cross References