EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	58LAB1BG8J
EPA CompTox	DTXSID90207728

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

58LAB1BG8J

EPA CompTox

DTXSID90207728


InChI Key	FBZONXHGGPHHIY-UHFFFAOYSA-N
Smiles	C1=CC2=C(C(=C1)O)NC(=CC2=O)C(=O)O
InChI	InChI=1S/C10H7NO4/c12-7-3-1-2-5-8(13)4-6(10(14)15)11-9(5)7/h1-4,12H,(H,11,13)(H,14,15)

InChI Key

FBZONXHGGPHHIY-UHFFFAOYSA-N

Smiles

C1=CC2=C(C(=C1)O)NC(=CC2=O)C(=O)O

InChI

InChI=1S/C10H7NO4/c12-7-3-1-2-5-8(13)4-6(10(14)15)11-9(5)7/h1-4,12H,(H,11,13)(H,14,15)

Property Name	Value
Molecular Formula	C10H7N1O4
Molecular Weight	205.04
AlogP	1.34
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	1.0
Polar Surface Area	90.65
Heavy Atoms	15.0

Property Name

Value

Molecular Formula

C10H7N1O4

Molecular Weight

205.04

AlogP

1.34

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

1.0

Polar Surface Area

90.65

Heavy Atoms

15.0

Resources	Reference
CAS NUMBER	59-00-7
NORMAN SUSDAT
FDA SRS	58LAB1BG8J
PubChem	5699
ChemSpider	5497.0

Resources

Reference

CAS NUMBER

59-00-7

NORMAN SUSDAT

FDA SRS

58LAB1BG8J

PubChem

5699

ChemSpider

5497.0

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

XANTHURENIC ACID

Structure

Physicochemical Descriptors

Cross References