EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID8069802

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID8069802


InChI Key	LALVCWMSKLEQMK-UHFFFAOYSA-N
Smiles	CC(C)c1ccc(cc1)C(=O)CC(=O)c1ccccc1
InChI	InChI=1S/C18H18O2/c1-13(2)14-8-10-16(11-9-14)18(20)12-17(19)15-6-4-3-5-7-15/h3-11,13H,12H2,1-2H3

InChI Key

LALVCWMSKLEQMK-UHFFFAOYSA-N

Smiles

CC(C)c1ccc(cc1)C(=O)CC(=O)c1ccccc1

InChI

InChI=1S/C18H18O2/c1-13(2)14-8-10-16(11-9-14)18(20)12-17(19)15-6-4-3-5-7-15/h3-11,13H,12H2,1-2H3

Property Name	Value
Molecular Formula	C18H18O2
Molecular Weight	266.13
AlogP	4.27
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	5.0
Polar Surface Area	34.14
Heavy Atoms	20.0

Property Name

Value

Molecular Formula

C18H18O2

Molecular Weight

266.13

AlogP

4.27

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

5.0

Polar Surface Area

34.14

Heavy Atoms

20.0

Resources	Reference
CAS NUMBER	63250-25-9
NORMAN SUSDAT
PubChem	91682
ChemSpider	82785.0

Resources

Reference

CAS NUMBER

63250-25-9

NORMAN SUSDAT

PubChem

91682

ChemSpider

82785.0

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

1,3-PROPANEDIONE, 1-[4-(1-METHYLETHYL)PHENYL]-3-PHENYL-

Structure

Physicochemical Descriptors

Cross References