0HN

1,3-benzodioxole-5-carboxylic acid

Created:	2012-01-19
Last modified:	2020-06-05

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2 entries where 0HN is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	18
Chiral Atom Count	0
Bond Count	19
Aromatic Bond Count	6

2D diagram of 0HN

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Chemical Component Summary
Name	1,3-benzodioxole-5-carboxylic acid
Synonyms	benzo[d][1,3]dioxole-5-carboxylic acid
Systematic Name (OpenEye OEToolkits)	1,3-benzodioxole-5-carboxylic acid
Formula	C₈ H₆ O₄
Molecular Weight	166.131
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(O)c1ccc2OCOc2c1
SMILES	CACTVS	3.370	OC(=O)c1ccc2OCOc2c1
SMILES	OpenEye OEToolkits	1.7.6	c1cc2c(cc1C(=O)O)OCO2
Canonical SMILES	CACTVS	3.370	OC(=O)c1ccc2OCOc2c1
Canonical SMILES	OpenEye OEToolkits	1.7.6	c1cc2c(cc1C(=O)O)OCO2
InChI	InChI	1.03	InChI=1S/C8H6O4/c9-8(10)5-1-2-6-7(3-5)12-4-11-6/h1-3H,4H2,(H,9,10)
InChIKey	InChI	1.03	VDVJGIYXDVPQLP-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	7196
ChEMBL	CHEMBL573781
ChEBI	CHEBI:107644
CCDC/CSD	ODAQEQ, GOMNEE, QUCKEH
COD	2208920

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