EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	J62AAG7FN0
EPA CompTox	DTXSID2060333

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

J62AAG7FN0

EPA CompTox

DTXSID2060333


InChI Key	OKVWYBALHQFVFP-UHFFFAOYSA-N
Smiles	CCC(C)(C)C(C)C
InChI	InChI=1S/C8H18/c1-6-8(4,5)7(2)3/h7H,6H2,1-5H3

InChI Key

OKVWYBALHQFVFP-UHFFFAOYSA-N

Smiles

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

InChI

InChI=1S/C8H18/c1-6-8(4,5)7(2)3/h7H,6H2,1-5H3

Property Name	Value
Molecular Formula	C8H18
Molecular Weight	114.14
AlogP	3.08
Number of Rotational Bond	2.0
Heavy Atoms	8.0

Property Name

Value

Molecular Formula

C8H18

Molecular Weight

114.14

AlogP

3.08

Number of Rotational Bond

2.0

Heavy Atoms

8.0

Resources	Reference
CAS NUMBER	560-21-4
NORMAN SUSDAT
FDA SRS	J62AAG7FN0
PubChem	11215
ChemSpider	10742.0

Resources

Reference

CAS NUMBER

560-21-4

NORMAN SUSDAT

FDA SRS

J62AAG7FN0

PubChem

11215

ChemSpider

10742.0

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

PENTANE, 2,3,3-TRIMETHYL-

Structure

Physicochemical Descriptors

Cross References