AAN

2-(4-NITROPHENYL)ACETIC ACID

Created:1999-07-08
Last modified:  2011-06-04

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Chemical Details

Formal Charge0
Atom Count20
Chiral Atom Count0
Bond Count20
Aromatic Bond Count6
2D diagram of AAN

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Chemical Component Summary

Name2-(4-NITROPHENYL)ACETIC ACID
Systematic Name (OpenEye OEToolkits)2-(4-nitrophenyl)ethanoic acid
FormulaC8 H7 N O4
Molecular Weight181.145
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs10.04O=C(O)Cc1ccc(cc1)[N+]([O-])=O
SMILESCACTVS3.341OC(=O)Cc1ccc(cc1)[N+]([O-])=O
SMILESOpenEye OEToolkits1.5.0c1cc(ccc1CC(=O)O)[N+](=O)[O-]
Canonical SMILESCACTVS3.341 OC(=O)Cc1ccc(cc1)[N+]([O-])=O
Canonical SMILESOpenEye OEToolkits1.5.0 c1cc(ccc1CC(=O)O)[N+](=O)[O-]
InChIInChI1.03 InChI=1S/C8H7NO4/c10-8(11)5-6-1-3-7(4-2-6)9(12)13/h1-4H,5H2,(H,10,11)
InChIKeyInChI1.03 YBADLXQNJCMBKR-UHFFFAOYSA-N

Drug Info: DrugBank

DrugBank data are sourced from datasets licensed under a Creative Common's Attribution-NonCommercial 4.0 International License
DrugBank IDDB07331 
Namep-Nitrophenylacetic acid
Groups experimental
Synonyms
  • 4-nitrobenzeneacetic acid
  • 4-nitrophenylacetic acid
  • p-Nitrophenylacetic acid
  • 2-(p-nitrophenyl)acetic acid
  • (4-nitrophenyl)acetic acid
CategoriesAcids, Carbocyclic
CAS number104-03-0

Drug Targets

DrugBank data are sourced from datasets licensed under a Creative Common's Attribution-NonCommercial 4.0 International License
NameTarget SequencePharmacological ActionActions
Penicillin G acylaseMKNRNRMIVNCVTASLMYYWSLPALAEQSSSEIKIVRDEYGMPHIYANDT...unknown
Drug Info/Drug Targets: DrugBank 3.0: a comprehensive resource for 'omics' research on drugs. Knox C, Law V, Jewison T, Liu P, Ly S, Frolkis A, Pon A, Banco K, Mak C, Neveu V, Djoumbou Y, Eisner R, Guo AC, Wishart DS. Nucleic Acids Res. 2011 Jan; 39 (Database issue):D1035-41. | PMID:21059682

Related Resource References

Resource NameReference
PubChem 4661
ChEBI CHEBI:40443
CCDC/CSD XOHFIL, HAYZOZ, PEZPOZ, ISAMAS01, ZANPOW, CADMAY, CENYOM, HOWDUU, ISAMAS