EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID50208579

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID50208579


InChI Key	GRBRKEAQOBQUOU-UHFFFAOYSA-N
Smiles	CC(C)c1cc(C(C)C)c(cc1)C(=O)CC(=O)C
InChI	InChI=1S/C16H22O2/c1-10(2)13-6-7-14(15(9-13)11(3)4)16(18)8-12(5)17/h6-7,9-11H,8H2,1-5H3

InChI Key

GRBRKEAQOBQUOU-UHFFFAOYSA-N

Smiles

CC(C)c1cc(C(C)C)c(cc1)C(=O)CC(=O)C

InChI

InChI=1S/C16H22O2/c1-10(2)13-6-7-14(15(9-13)11(3)4)16(18)8-12(5)17/h6-7,9-11H,8H2,1-5H3

Property Name	Value
Molecular Formula	C16H22O2
Molecular Weight	246.16
AlogP	4.1
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	5.0
Polar Surface Area	34.14
Heavy Atoms	18.0

Property Name

Value

Molecular Formula

C16H22O2

Molecular Weight

246.16

AlogP

4.1

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

5.0

Polar Surface Area

34.14

Heavy Atoms

18.0

Resources	Reference
CAS NUMBER	59863-33-1
NORMAN SUSDAT
PubChem	108848
ChemSpider	84808.0

Resources

Reference

CAS NUMBER

59863-33-1

NORMAN SUSDAT

PubChem

108848

ChemSpider

84808.0

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-BIS(ISOPROPYL)PHENYL)BUTANE-1,3-DIONE

Structure

Physicochemical Descriptors

Cross References