EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	8Y19QCY6I4
EPA CompTox	DTXSID50351019

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

8Y19QCY6I4

EPA CompTox

DTXSID50351019


InChI Key	XTLSKKJNOIMMBK-UHFFFAOYSA-N
Smiles	COc1c(ccc2occc12)C(=O)CC(=O)c1ccccc1
InChI	InChI=1S/C18H14O4/c1-21-18-13(7-8-17-14(18)9-10-22-17)16(20)11-15(19)12-5-3-2-4-6-12/h2-10H,11H2,1H3

InChI Key

XTLSKKJNOIMMBK-UHFFFAOYSA-N

Smiles

COc1c(ccc2occc12)C(=O)CC(=O)c1ccccc1

InChI

InChI=1S/C18H14O4/c1-21-18-13(7-8-17-14(18)9-10-22-17)16(20)11-15(19)12-5-3-2-4-6-12/h2-10H,11H2,1H3

Property Name	Value
Molecular Formula	C18H14O4
Molecular Weight	294.09
AlogP	3.9
Hydrogen Bond Acceptor	4.0
Number of Rotational Bond	5.0
Polar Surface Area	56.51
Heavy Atoms	22.0

Property Name

Value

Molecular Formula

C18H14O4

Molecular Weight

294.09

AlogP

3.9

Hydrogen Bond Acceptor

4.0

Number of Rotational Bond

5.0

Polar Surface Area

56.51

Heavy Atoms

22.0

Resources	Reference
CAS NUMBER	484-33-3
NORMAN SUSDAT
FDA SRS	8Y19QCY6I4
PubChem	89051
ChemSpider	140375.0

Resources

Reference

CAS NUMBER

484-33-3

NORMAN SUSDAT

FDA SRS

8Y19QCY6I4

PubChem

89051

ChemSpider

140375.0

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-METHOXY-5-BENZOFURANYL)-3-PHENYL-

Structure

Physicochemical Descriptors

Cross References