ANL

ANILINE

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

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Chemical Details

Formal Charge0
Atom Count14
Chiral Atom Count0
Bond Count14
Aromatic Bond Count6
2D diagram of ANL
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Chemical Component Summary

NameANILINE
Systematic Name (OpenEye OEToolkits)aniline
FormulaC6 H7 N
Molecular Weight93.126
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs10.04Nc1ccccc1
SMILESCACTVS3.341Nc1ccccc1
SMILESOpenEye OEToolkits1.5.0c1ccc(cc1)N
Canonical SMILESCACTVS3.341 Nc1ccccc1
Canonical SMILESOpenEye OEToolkits1.5.0 c1ccc(cc1)N
InChIInChI1.03 InChI=1S/C6H7N/c7-6-4-2-1-3-5-6/h1-5H,7H2
InChIKeyInChI1.03 PAYRUJLWNCNPSJ-UHFFFAOYSA-N

Drug Info: DrugBank

DrugBank IDDB06728 
NameAniline
Groups experimental
DescriptionAniline, phenylamine or aminobenzene is an organic compound with the formula C6H5NH2. Consisting of an amine attached to a benzene ring, aniline is the prototypical aromatic amine. Being a precursor to many industrial chemicals, its main use is in the manufacture of precursors to polyurethane. Like most volatile amines, it possesses the somewhat unpleasant odour of rotten fish. Aniline is colorless, but it slowly oxidizes and resinifies in air, giving a red-brown tint to aged samples.
Synonyms
  • Phenylamine
  • Kyanol
  • Anilinum
  • Benzeneamine
  • Aminophen
Categories
  • Amines
  • Carcinogens
  • Cytochrome P-450 CYP2E1 Substrates
  • Cytochrome P-450 Substrates
  • Noxae
CAS number62-53-3

Drug Targets

NameTarget SequencePharmacological ActionActions
Kallikrein-1MWFLVLCLALSLGGTGAAPPIQSRIVGGWECEQHSQPWQAALYHFSTFQC...unknown
Serum albuminMKWVTFISLLFLFSSAYSRGVFRRDAHKSEVAHRFKDLGEENFKALVLIA...unknown
Cytochrome P450 2E1MSALGVTVALLVWAAFLLLVSMWRQVHSSWNLPPGPFPLPIIGNLFQLEL...unknownsubstrate
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 6115
ChEMBL CHEMBL538
ChEBI CHEBI:17296
CCDC/CSD CASMAL, BERSUP, BAZGOY01, BAZGOY05, BAZGOY, ANLINB, ANILAC10, ANLPCP, ANSBCL10, ANLINC