EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	45RYS5R5SJ
EPA CompTox	DTXSID10179998

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

45RYS5R5SJ

EPA CompTox

DTXSID10179998


InChI Key	FBFATOOJCPDQOZ-UHFFFAOYSA-N
Smiles	OC(=O)CNC(=O)c1cc(O)ccc1O
InChI	InChI=1S/C9H9NO5/c11-5-1-2-7(12)6(3-5)9(15)10-4-8(13)14/h1-3,11-12H,4H2,(H,10,15)(H,13,14)

InChI Key

FBFATOOJCPDQOZ-UHFFFAOYSA-N

Smiles

OC(=O)CNC(=O)c1cc(O)ccc1O

InChI

InChI=1S/C9H9NO5/c11-5-1-2-7(12)6(3-5)9(15)10-4-8(13)14/h1-3,11-12H,4H2,(H,10,15)(H,13,14)

Property Name	Value
Molecular Formula	C9H9N1O5
Molecular Weight	211.05
AlogP	0.49
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	4.0
Number of Rotational Bond	3.0
Polar Surface Area	110.35
Heavy Atoms	15.0

Property Name

Value

Molecular Formula

C9H9N1O5

Molecular Weight

211.05

AlogP

0.49

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

4.0

Number of Rotational Bond

3.0

Polar Surface Area

110.35

Heavy Atoms

15.0

Resources	Reference
CAS NUMBER	25351-24-0
NORMAN SUSDAT
FDA SRS	45RYS5R5SJ
PubChem	161488
ChemSpider	141843.0

Resources

Reference

CAS NUMBER

25351-24-0

NORMAN SUSDAT

FDA SRS

45RYS5R5SJ

PubChem

161488

ChemSpider

141843.0

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

GENTISURIC ACID

Structure

Physicochemical Descriptors

Cross References