EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	46FYA32VVS
EPA CompTox	DTXSID501005490

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

46FYA32VVS

EPA CompTox

DTXSID501005490


InChI Key	BCTJQQUHPWYVBQ-UHFFFAOYSA-N
Smiles	OCC(C)C(C)CC(C)(C)C
InChI	InChI=1/C10H22O/c1-8(9(2)7-11)6-10(3,4)5/h8-9,11H,6-7H2,1-5H3

InChI Key

BCTJQQUHPWYVBQ-UHFFFAOYSA-N

Smiles

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

InChI

InChI=1/C10H22O/c1-8(9(2)7-11)6-10(3,4)5/h8-9,11H,6-7H2,1-5H3

Property Name	Value
Molecular Formula	C10H22O
Molecular Weight	158.17
AlogP	2.69
Hydrogen Bond Acceptor	1.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	3.0
Polar Surface Area	20.23
Heavy Atoms	11.0

Property Name

Value

Molecular Formula

C10H22O

Molecular Weight

158.17

AlogP

2.69

Hydrogen Bond Acceptor

1.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

3.0

Polar Surface Area

20.23

Heavy Atoms

11.0

Resources	Reference
CAS NUMBER	85099-32-7
NORMAN SUSDAT
FDA SRS	46FYA32VVS
PubChem	3020355

Resources

Reference

CAS NUMBER

85099-32-7

NORMAN SUSDAT

FDA SRS

46FYA32VVS

PubChem

3020355

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

2,3,5,5-TETRAMETHYLHEXANOL

Structure

Physicochemical Descriptors

Cross References