EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	9XW4Y67HTR
EPA CompTox	DTXSID90147918

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

9XW4Y67HTR

EPA CompTox

DTXSID90147918


InChI Key	HXQDUXXBVMMIKL-UHFFFAOYSA-N
Smiles	CC(C)(C)CCC(C)(C)C
InChI	InChI=1S/C10H22/c1-9(2,3)7-8-10(4,5)6/h7-8H2,1-6H3

InChI Key

HXQDUXXBVMMIKL-UHFFFAOYSA-N

Smiles

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

InChI

InChI=1S/C10H22/c1-9(2,3)7-8-10(4,5)6/h7-8H2,1-6H3

Property Name	Value
Molecular Formula	C10H22
Molecular Weight	142.17
AlogP	3.86
Number of Rotational Bond	1.0
Heavy Atoms	10.0

Property Name

Value

Molecular Formula

C10H22

Molecular Weight

142.17

AlogP

3.86

Number of Rotational Bond

1.0

Heavy Atoms

10.0

Resources	Reference
CAS NUMBER	1071-81-4
NORMAN SUSDAT
FDA SRS	9XW4Y67HTR
PubChem	14067
ChemSpider	13448.0

Resources

Reference

CAS NUMBER

1071-81-4

NORMAN SUSDAT

FDA SRS

9XW4Y67HTR

PubChem

14067

ChemSpider

13448.0

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

2,2,5,5-TETRAMETHYLHEXANE

Structure

Physicochemical Descriptors

Cross References