ISDA: 2DVX

23A
ZN

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: 23A

IUPAC Name: 2,3-DIHYDROXYBENZALDEHYDE

Formal Charge: 0

Type: NON-POLYMER

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ccccc1

InChI: InChI=1S/C6H6/c1-2-4-6-5-3-1/h1-6H

InChI Key: UHOVQNZJYSORNB-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C7 H6 O3

Molecular weight: 138.121

Hydrogen Bond Acceptor: 3

Hydrogen Bond Donor: 2

Rotatable Bonds: 3

Heavy Atoms: 10

Systematic name

Program	Version	Descriptor
ACDLabs	10.04	2,3-dihydroxybenzaldehyde
OpenEye OEToolkits	1.5.0	2,3-dihydroxybenzaldehyde

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=Cc1cccc(O)c1O
SMILES_CANONICAL	CACTVS	3.341	Oc1cccc(C=O)c1O
SMILES	CACTVS	3.341	Oc1cccc(C=O)c1O
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	c1cc(c(c(c1)O)O)C=O
SMILES	OpenEye OEToolkits	1.5.0	c1cc(c(c(c1)O)O)C=O
InChI	InChI	1.03	InChI=1S/C7H6O3/c8-4-5-2-1-3-6(9)7(5)10/h1-4,9-10H
InChIKey	InChI	1.03	IXWOUPGDGMCKGT-UHFFFAOYSA-N

Chemical Database Mapping

Database	Reference ID
PubChem	90579
ChEBI	50197
ZINC	ZINC000000332561
SureChEMBL	SCHEMBL36440