EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	UZ5LMI200P
EPA CompTox	DTXSID3023055

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

UZ5LMI200P

EPA CompTox

DTXSID3023055


InChI Key	QOBAOSCOLAGPKI-UHFFFAOYSA-N
Smiles	OC(=O)CCC(=O)c1cc2c(cc1)c1cccc3cccc2c13
InChI	InChI=1S/C20H14O3/c21-18(9-10-19(22)23)13-7-8-14-15-5-1-3-12-4-2-6-16(20(12)15)17(14)11-13/h1-8,11H,9-10H2,(H,22,23)

InChI Key

QOBAOSCOLAGPKI-UHFFFAOYSA-N

Smiles

OC(=O)CCC(=O)c1cc2c(cc1)c1cccc3cccc2c13

InChI

InChI=1S/C20H14O3/c21-18(9-10-19(22)23)13-7-8-14-15-5-1-3-12-4-2-6-16(20(12)15)17(14)11-13/h1-8,11H,9-10H2,(H,22,23)

Property Name	Value
Molecular Formula	C20H14O3
Molecular Weight	302.09
AlogP	4.53
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	4.0
Polar Surface Area	54.37
Heavy Atoms	23.0

Property Name

Value

Molecular Formula

C20H14O3

Molecular Weight

302.09

AlogP

4.53

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

4.0

Polar Surface Area

54.37

Heavy Atoms

23.0

Resources	Reference
CAS NUMBER	519-95-9
NORMAN SUSDAT
FDA SRS	UZ5LMI200P
PubChem	10617
ChemSpider	10172.0

Resources

Reference

CAS NUMBER

519-95-9

NORMAN SUSDAT

FDA SRS

UZ5LMI200P

PubChem

10617

ChemSpider

10172.0

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, Volume 54, Issue D1, 6 January 2026, Pages D1397–D1404, https://doi.org/10.1093/nar/gkaf1251

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

FLORANTYRONE

Structure

Physicochemical Descriptors

Cross References