EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Salt-form
UNII	HGH57KDY8T
EPA CompTox	DTXSID40228201

Keyword(s):

Human Metabolites

Molecule Category

Salt-form

UNII

HGH57KDY8T

EPA CompTox

DTXSID40228201


InChI Key	YIVKWERKOGOQBV-UHFFFAOYSA-N
Smiles	O.OC(=O)c1cnc([nH]1)c1ccccc1
InChI	InChI=1S/C10H8N2O2.H2O/c13-10(14)8-6-11-9(12-8)7-4-2-1-3-5-7;/h1-6H,(H,11,12)(H,13,14);1H2

InChI Key

YIVKWERKOGOQBV-UHFFFAOYSA-N

Smiles

O.OC(=O)c1cnc([nH]1)c1ccccc1

InChI

InChI=1S/C10H8N2O2.H2O/c13-10(14)8-6-11-9(12-8)7-4-2-1-3-5-7;/h1-6H,(H,11,12)(H,13,14);1H2

Property Name	Value
Molecular Formula	C10H8N2O2
Molecular Weight	206.07
AlogP	0.95
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	2.0
Polar Surface Area	97.48
Heavy Atoms	15.0

Property Name

Value

Molecular Formula

C10H8N2O2

Molecular Weight

206.07

AlogP

0.95

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

2.0

Polar Surface Area

97.48

Heavy Atoms

15.0

Resources	Reference
CAS NUMBER	77498-98-7
NORMAN SUSDAT
FDA SRS	HGH57KDY8T
PubChem	2738138
ChemSpider	2019763.0

Resources

Reference

CAS NUMBER

77498-98-7

NORMAN SUSDAT

FDA SRS

HGH57KDY8T

PubChem

2738138

ChemSpider

2019763.0

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

2-PHENYL-1H-IMIDAZOLE-4-CARBOXYLIC ACID

Structure

Physicochemical Descriptors

Cross References