EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	1FN9YD6968
EPA CompTox	DTXSID4060280

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

1FN9YD6968

EPA CompTox

DTXSID4060280


InChI Key	PLXBWHJQWKZRKG-UHFFFAOYSA-N
Smiles	Oc1ccc2c(Oc3cc([O-])ccc3[N+]2=O)c1
InChI	InChI=1S/C12H7NO4/c14-7-1-3-9-11(5-7)17-12-6-8(15)2-4-10(12)13(9)16/h1-6H,(H-,14,15,16)/p+1

InChI Key

PLXBWHJQWKZRKG-UHFFFAOYSA-N

Smiles

Oc1ccc2c(Oc3cc([O-])ccc3[N+]2=O)c1

InChI

InChI=1S/C12H7NO4/c14-7-1-3-9-11(5-7)17-12-6-8(15)2-4-10(12)13(9)16/h1-6H,(H-,14,15,16)/p+1

Property Name	Value
Molecular Formula	C12H8N1O4
Molecular Weight	230.04
AlogP	1.91
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	2.0
Polar Surface Area	76.57
Heavy Atoms	17.0

Property Name

Value

Molecular Formula

C12H8N1O4

Molecular Weight

230.04

AlogP

1.91

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

2.0

Polar Surface Area

76.57

Heavy Atoms

17.0

Resources	Reference
CAS NUMBER	550-82-3
NORMAN SUSDAT
FDA SRS	1FN9YD6968
PubChem	11077
ChemSpider	10606.0

Resources

Reference

CAS NUMBER

550-82-3

NORMAN SUSDAT

FDA SRS

1FN9YD6968

PubChem

11077

ChemSpider

10606.0

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

RESAZURIN

Structure

Physicochemical Descriptors

Cross References