EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	KQC69H1NAG
EPA CompTox	DTXSID10202396

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

KQC69H1NAG

EPA CompTox

DTXSID10202396


InChI Key	TZVNNUHRZXQCHM-UHFFFAOYSA-N
Smiles	Cc1c2cc(O)c(=O)cc2oc2c1cc(O)c(O)c2
InChI	InChI=1S/C14H10O5/c1-6-7-2-9(15)11(17)4-13(7)19-14-5-12(18)10(16)3-8(6)14/h2-5,15-17H,1H3

InChI Key

TZVNNUHRZXQCHM-UHFFFAOYSA-N

Smiles

Cc1c2cc(O)c(=O)cc2oc2c1cc(O)c(O)c2

InChI

InChI=1S/C14H10O5/c1-6-7-2-9(15)11(17)4-13(7)19-14-5-12(18)10(16)3-8(6)14/h2-5,15-17H,1H3

Property Name	Value
Molecular Formula	C14H10O5
Molecular Weight	258.05
AlogP	2.32
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	3.0
Polar Surface Area	90.9
Heavy Atoms	19.0

Property Name

Value

Molecular Formula

C14H10O5

Molecular Weight

258.05

AlogP

2.32

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

3.0

Polar Surface Area

90.9

Heavy Atoms

19.0

Resources	Reference
CAS NUMBER	5407-46-5
NORMAN SUSDAT
FDA SRS	KQC69H1NAG
PubChem	72721
ChemSpider	65561.0

Resources

Reference

CAS NUMBER

5407-46-5

NORMAN SUSDAT

FDA SRS

KQC69H1NAG

PubChem

72721

ChemSpider

65561.0

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

METHYL FLUORONE BLACK

Structure

Physicochemical Descriptors

Cross References