EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	35EW48M4XH
EPA CompTox	DTXSID40176874

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

35EW48M4XH

EPA CompTox

DTXSID40176874


InChI Key	SGRDDUKVLKWIBZ-UHFFFAOYSA-N
Smiles	CC(C)c1cc(C(C)C)c(C(=O)C)c(c1)C(C)C
InChI	InChI=1S/C17H26O/c1-10(2)14-8-15(11(3)4)17(13(7)18)16(9-14)12(5)6/h8-12H,1-7H3

InChI Key

SGRDDUKVLKWIBZ-UHFFFAOYSA-N

Smiles

CC(C)c1cc(C(C)C)c(C(=O)C)c(c1)C(C)C

InChI

InChI=1S/C17H26O/c1-10(2)14-8-15(11(3)4)17(13(7)18)16(9-14)12(5)6/h8-12H,1-7H3

Property Name	Value
Molecular Formula	C17H26O1
Molecular Weight	246.2
AlogP	5.26
Hydrogen Bond Acceptor	1.0
Number of Rotational Bond	4.0
Polar Surface Area	17.07
Heavy Atoms	18.0

Property Name

Value

Molecular Formula

C17H26O1

Molecular Weight

246.2

AlogP

5.26

Hydrogen Bond Acceptor

1.0

Number of Rotational Bond

4.0

Polar Surface Area

17.07

Heavy Atoms

18.0

Resources	Reference
CAS NUMBER	2234-14-2
NORMAN SUSDAT
FDA SRS	35EW48M4XH
PubChem	75224
ChemSpider	67769.0

Resources

Reference

CAS NUMBER

2234-14-2

NORMAN SUSDAT

FDA SRS

35EW48M4XH

PubChem

75224

ChemSpider

67769.0

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...

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Last update: Monday, 3 November 2025

1-(2,4,6-TRIS(1-METHYLETHYL)PHENYL)ETHAN-1-ONE

Structure

Physicochemical Descriptors

Cross References