EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID90143571

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID90143571


InChI Key	UORKIKBNUWJNJF-UHFFFAOYSA-N
Smiles	O=C4c3c(ccc2c1ccccc1ccc23)C(=O)/C=C/4
InChI	InChI=1S/C18H10O2/c19-16-9-10-17(20)18-14-6-5-11-3-1-2-4-12(11)13(14)7-8-15(16)18/h1-10H

InChI Key

UORKIKBNUWJNJF-UHFFFAOYSA-N

Smiles

O=C4c3c(ccc2c1ccccc1ccc23)C(=O)/C=C/4

InChI

InChI=1S/C18H10O2/c19-16-9-10-17(20)18-14-6-5-11-3-1-2-4-12(11)13(14)7-8-15(16)18/h1-10H

Property Name	Value
Molecular Formula	C18H10O2
Molecular Weight	258.07
AlogP	3.93
Hydrogen Bond Acceptor	2.0
Polar Surface Area	34.14
Heavy Atoms	20.0

Property Name

Value

Molecular Formula

C18H10O2

Molecular Weight

258.07

AlogP

3.93

Hydrogen Bond Acceptor

2.0

Polar Surface Area

34.14

Heavy Atoms

20.0

Resources	Reference
CAS NUMBER	100900-16-1
NORMAN SUSDAT
PubChem	180933
ChemSpider	157435.0

Resources

Reference

CAS NUMBER

100900-16-1

NORMAN SUSDAT

PubChem

180933

ChemSpider

157435.0

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

1,4-CHRYSENEDIONE

Structure

Physicochemical Descriptors

Cross References