Urocanic Acid - PubChem Public Chemical Database

Urocanic Acid - Compound Summary (CID 736715)

4-Imidazoleacrylic acid.

Table of Contents

Drug and Chemical Information

Chemical Classification

Safety and Toxicology

Substance Information

Category

Exports

Drug and Chemical Information: (Total:1)

Urocanic Acid

Chemical Classification

Heterocyclic Compounds

Heterocyclic Compounds, 1-Ring

Azoles

Imidazoles

Urocanic Acid

Organic Chemicals

Carboxylic Acids

Acids, Acyclic

Acrylates

Urocanic Acid

Safety and Toxicology

CCRIS - Carcinogenicity, tumor promotion, tumor inhibition, and mutagenicity tests

EINECS - European Inventory of Existing Commercial Chemical Substances

TOXLINE - Citations to the toxicological literature

Literature Choose by Subheadings:

administration and dosage	adverse effects	analogs and derivatives
analysis	antagonists and inhibitors	biosynthesis
blood	chemical synthesis	chemistry
immunology	isolation and purification	metabolism
pharmacokinetics	pharmacology	physiology
radiation effects	therapeutic use	toxicity
urine

Literature Keyword Mining Tool

BioActivity Results:

Tested in BioAssays: All: 207 Inactive: 205
BioActivity Summary: This Compound

with Similar Compounds

AID: 1532 Source: PCMD
Rml C and D inhibition 384-well mixture HTS

AID: 1531 Source: NMMLSC
Multiplex HTS Assay for Inhibitors of MEK Kinase PB1 Domains, specifically MEK5 binding to MEK Kinase 2 Wildtype

AID: 1530 Source: NMMLSC
Multiplex HTS Assay for Inhibitors of MEK Kinase PB1 Domains, specifically MEK5 MEK Kinase 2 mutant

AID: 1529 Source: NMMLSC
Multiplex HTS Assay for Inhibitors of MEK Kinase PB1 Domains, specifically MEK5 MEK Kinase3 Wildtype

more ...

Properties Computed from Structure:

Molecular Weight	138.12404 [g/mol]
Molecular Formula	C₆H₆N₂O₂
XLogP3-AA	0
H-Bond Donor	2
H-Bond Acceptor	4
Rotatable Bond Count	2
Tautomer Count	3
Exact Mass	138.042927
MonoIsotopic Mass	138.042927
Topological Polar Surface Area	66
Heavy Atom Count	10
Formal Charge	0
Complexity	156
Isotope Atom Count	0
Defined Atom StereoCenter Count	0
Undefined Atom StereoCenter Count	0
Defined Bond StereoCenter Count	1
Undefined Bond StereoCenter Count	0
Covalently-Bonded Unit Count	1

Descriptors Computed from Structure:

IUPAC Name: (E)-3-(1H-imidazol-5-yl)prop-2-enoic acid
Canonical SMILES: C1=C(NC=N1)C=CC(=O)O
Isomeric SMILES: C1=C(NC=N1)/C=C/C(=O)O
InChI: InChI=1S/C6H6N2O2/c9-6(10)2-1-5-3-7-4-8-5/h1-4H,(H,7,8)(H,9,10)/b2-1+

InChIKey: LOIYMIARKYCTBW-OWOJBTEDSA-N

Compound Information:

CID 736715

Create Date: 2004-09-16

Related Compounds:

Same, Connectivity: 3 Links

Similar Compounds: 48 Links

Similar Conformers: 734 Links View Conformers