EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	46J56G22VJ
EPA CompTox	DTXSID40240266

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

46J56G22VJ

EPA CompTox

DTXSID40240266


InChI Key	OHWKAUYBGVQXAX-UHFFFAOYSA-N
Smiles	CC(C)c1c(C(C)C)c(O)c(C(C)C)c(C)c1
InChI	InChI=1S/C16H26O/c1-9(2)13-8-12(7)14(10(3)4)16(17)15(13)11(5)6/h8-11,17H,1-7H3

InChI Key

OHWKAUYBGVQXAX-UHFFFAOYSA-N

Smiles

CC(C)c1c(C(C)C)c(O)c(C(C)C)c(C)c1

InChI

InChI=1S/C16H26O/c1-9(2)13-8-12(7)14(10(3)4)16(17)15(13)11(5)6/h8-11,17H,1-7H3

Property Name	Value
Molecular Formula	C16H26O1
Molecular Weight	234.2
AlogP	5.07
Hydrogen Bond Acceptor	1.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	3.0
Polar Surface Area	20.23
Heavy Atoms	17.0

Property Name

Value

Molecular Formula

C16H26O1

Molecular Weight

234.2

AlogP

5.07

Hydrogen Bond Acceptor

1.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

3.0

Polar Surface Area

20.23

Heavy Atoms

17.0

Resources	Reference
CAS NUMBER	94022-22-7
NORMAN SUSDAT
FDA SRS	46J56G22VJ
PubChem	3023307
ChemSpider	21166491.0

Resources

Reference

CAS NUMBER

94022-22-7

NORMAN SUSDAT

FDA SRS

46J56G22VJ

PubChem

3023307

ChemSpider

21166491.0

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

2,5,6-TRIISOPROPYL-M-CRESOL

Structure

Physicochemical Descriptors

Cross References