A1BDV

(2H-1,3-benzodioxol-5-yl)methanol

Created:	2024-10-18
Last modified:	2024-11-27

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1 entries where A1BDV is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	19
Chiral Atom Count	0
Bond Count	20
Aromatic Bond Count	6

2D diagram of A1BDV

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Chemical Component Summary
Name	(2H-1,3-benzodioxol-5-yl)methanol
Synonyms	piperonyl alcohol
Systematic Name (OpenEye OEToolkits)	1,3-benzodioxol-5-ylmethanol
Formula	C₈ H₈ O₃
Molecular Weight	152.147
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	OCc1ccc2OCOc2c1
SMILES	CACTVS	3.385	OCc1ccc2OCOc2c1
SMILES	OpenEye OEToolkits	3.1.0.0	c1cc2c(cc1CO)OCO2
Canonical SMILES	CACTVS	3.385	OCc1ccc2OCOc2c1
Canonical SMILES	OpenEye OEToolkits	3.1.0.0	c1cc2c(cc1CO)OCO2
InChI	InChI	1.06	InChI=1S/C8H8O3/c9-4-6-1-2-7-8(3-6)11-5-10-7/h1-3,9H,4-5H2
InChIKey	InChI	1.06	BHUIUXNAPJIDOG-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	10322
ChEBI	CHEBI:167431

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM157729.