EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	QAV9C5CFQ2
EPA CompTox	DTXSID1069829

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

QAV9C5CFQ2

EPA CompTox

DTXSID1069829


InChI Key	SIVIDNLTOXSUIX-UHFFFAOYSA-N
Smiles	Oc1c(ccc2c1cccc2)C(=O)CC(=O)c1ccccc1
InChI	InChI=1S/C19H14O3/c20-17(14-7-2-1-3-8-14)12-18(21)16-11-10-13-6-4-5-9-15(13)19(16)22/h1-11,22H,12H2

InChI Key

SIVIDNLTOXSUIX-UHFFFAOYSA-N

Smiles

Oc1c(ccc2c1cccc2)C(=O)CC(=O)c1ccccc1

InChI

InChI=1S/C19H14O3/c20-17(14-7-2-1-3-8-14)12-18(21)16-11-10-13-6-4-5-9-15(13)19(16)22/h1-11,22H,12H2

Property Name	Value
Molecular Formula	C19H14O3
Molecular Weight	290.09
AlogP	4.0
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	4.0
Polar Surface Area	54.37
Heavy Atoms	22.0

Property Name

Value

Molecular Formula

C19H14O3

Molecular Weight

290.09

AlogP

4.0

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

4.0

Polar Surface Area

54.37

Heavy Atoms

22.0

Resources	Reference
CAS NUMBER	63450-45-3
NORMAN SUSDAT
FDA SRS	QAV9C5CFQ2
PubChem	113206
ChemSpider	101456.0

Resources

Reference

CAS NUMBER

63450-45-3

NORMAN SUSDAT

FDA SRS

QAV9C5CFQ2

PubChem

113206

ChemSpider

101456.0

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

1,3-PROPANEDIONE, 1-(1-HYDROXY-2-NAPHTHALENYL)-3-PHENYL-

Structure

Physicochemical Descriptors

Cross References