BRS

2-[1-(4-CHLORO-PHENYL)-ETHYL]-4,6-DINITRO-PHENOL

Created: 2001-12-07
Last modified:  2020-06-05

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Chemical Details

Formal Charge0
Atom Count33
Chiral Atom Count1
Bond Count34
Aromatic Bond Count12
2D diagram of BRS

Chemical Component Summary

Name2-[1-(4-CHLORO-PHENYL)-ETHYL]-4,6-DINITRO-PHENOL
SynonymsDNP-19
Systematic Name (OpenEye OEToolkits)2-[(1R)-1-(4-chlorophenyl)ethyl]-4,6-dinitro-phenol
FormulaC14 H11 Cl N2 O5
Molecular Weight322.701
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs10.04Clc1ccc(cc1)C(c2cc([N+]([O-])=O)cc([N+]([O-])=O)c2O)C
SMILESCACTVS3.341C[CH](c1ccc(Cl)cc1)c2cc(cc(c2O)[N+]([O-])=O)[N+]([O-])=O
SMILESOpenEye OEToolkits1.5.0CC(c1ccc(cc1)Cl)c2cc(cc(c2O)[N+](=O)[O-])[N+](=O)[O-]
Canonical SMILESCACTVS3.341 C[C@H](c1ccc(Cl)cc1)c2cc(cc(c2O)[N+]([O-])=O)[N+]([O-])=O
Canonical SMILESOpenEye OEToolkits1.5.0 C[C@H](c1ccc(cc1)Cl)c2cc(cc(c2O)[N+](=O)[O-])[N+](=O)[O-]
InChIInChI1.03 InChI=1S/C14H11ClN2O5/c1-8(9-2-4-10(15)5-3-9)12-6-11(16(19)20)7-13(14(12)18)17(21)22/h2-8,18H,1H3/t8-/m1/s1
InChIKeyInChI1.03 MOZUMFSUQQHSCO-MRVPVSSYSA-N

Drug Info: DrugBank

DrugBank IDDB07490 
Name2-[1-(4-CHLORO-PHENYL)-ETHYL]-4,6-DINITRO-PHENOL
Groups experimental
Synonyms2-[1-(4-CHLORO-PHENYL)-ETHYL]-4,6-DINITRO-PHENOL

Drug Targets

NameTarget SequencePharmacological ActionActions
Fumarate reductase flavoprotein subunitMQTFQADLAIVGAGGAGLRAAIAAAQANPNAKIALISKVYPMRSHTVAAE...unknown
Fumarate reductase iron-sulfur subunitMAEMKNLKIEVVRYNPEVDTAPHSAFYEVPYDATTSLLDALGYIKDNLAP...unknown
Fumarate reductase subunit CMTTKRKPYVRPMTSTWWKKLPFYRFYMLREGTAVPAVWFSIELIFGLFAL...unknown
Fumarate reductase subunit DMINPNPKRSDEPVFWGLFGAGGMWSAIIAPVMILLVGILLPLGLFPGDAL...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 446716