EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	QC9B6K6F63
EPA CompTox	DTXSID40199588

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

QC9B6K6F63

EPA CompTox

DTXSID40199588


InChI Key	YOAWSYSKQHLFPM-UHFFFAOYSA-N
Smiles	Nc1ccc2C(=O)OC3(c2c1)c1ccc(O)cc1Oc1cc(O)ccc31
InChI	InChI=1S/C20H13NO5/c21-10-1-4-13-16(7-10)20(26-19(13)24)14-5-2-11(22)8-17(14)25-18-9-12(23)3-6-15(18)20/h1-9,22-23H,21H2

InChI Key

YOAWSYSKQHLFPM-UHFFFAOYSA-N

Smiles

Nc1ccc2C(=O)OC3(c2c1)c1ccc(O)cc1Oc1cc(O)ccc31

InChI

InChI=1S/C20H13NO5/c21-10-1-4-13-16(7-10)20(26-19(13)24)14-5-2-11(22)8-17(14)25-18-9-12(23)3-6-15(18)20/h1-9,22-23H,21H2

Property Name	Value
Molecular Formula	C20H13N1O5
Molecular Weight	347.08
AlogP	3.25
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	3.0
Polar Surface Area	102.01
Heavy Atoms	26.0

Property Name

Value

Molecular Formula

C20H13N1O5

Molecular Weight

347.08

AlogP

3.25

Hydrogen Bond Acceptor

6.0

Hydrogen Bond Donor

3.0

Polar Surface Area

102.01

Heavy Atoms

26.0

Resources	Reference
CAS NUMBER	51649-83-3
NORMAN SUSDAT
FDA SRS	QC9B6K6F63
PubChem	103924
ChemSpider	93827.0

Resources

Reference

CAS NUMBER

51649-83-3

NORMAN SUSDAT

FDA SRS

QC9B6K6F63

PubChem

103924

ChemSpider

93827.0

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

FLUORESCEINAMINE ISOMER II

Structure

Physicochemical Descriptors

Cross References