4NC

4-NITROCATECHOL

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

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21 entries where 4NC is found as a standalone ligand1 entries where 4NC is covalently linked to polymer or other heterogen groups

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Chemical Details
Formal Charge	0
Atom Count	16
Chiral Atom Count	0
Bond Count	16
Aromatic Bond Count	6

2D diagram of 4NC

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Chemical Component Summary
Name	4-NITROCATECHOL
Systematic Name (OpenEye OEToolkits)	4-nitrobenzene-1,2-diol
Formula	C₆ H₅ N O₄
Molecular Weight	155.108
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	[O-][N+](=O)c1cc(O)c(O)cc1
SMILES	CACTVS	3.341	Oc1ccc(cc1O)[N+]([O-])=O
SMILES	OpenEye OEToolkits	1.5.0	c1cc(c(cc1[N+](=O)[O-])O)O
Canonical SMILES	CACTVS	3.341	Oc1ccc(cc1O)[N+]([O-])=O
Canonical SMILES	OpenEye OEToolkits	1.5.0	c1cc(c(cc1[N+](=O)[O-])O)O
InChI	InChI	1.03	InChI=1S/C6H5NO4/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3,8-9H
InChIKey	InChI	1.03	XJNPNXSISMKQEX-UHFFFAOYSA-N

Drug Info: DrugBank

DrugBank ID	DB03407
Name	4-Nitrocatechol
Groups	experimental
Synonyms	4-Nitrocatechol
Categories	Benzene Derivatives Phenols
CAS number	3316-09-4

Related Resource References

Resource Name	Reference
PubChem	3505109
ChEMBL	CHEMBL42423
ChEBI	CHEBI:16318

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