ISDA: 3ZDS

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: HQ9

IUPAC Name: 2-(6-oxidanyl-3-oxidanylidene-cyclohexa-1,4-dien-1-yl)ethanoic acid

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C1C=CCC=C1

InChI: InChI=1S/C6H6O/c7-6-4-2-1-3-5-6/h2-5H,1H2

InChI Key: WGHKKEJHRMUKDK-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C8 H8 O4

Molecular weight: 168.147

Hydrogen Bond Acceptor: 4

Hydrogen Bond Donor: 2

Rotatable Bonds: 3

Heavy Atoms: 12

Systematic name

Program	Version	Descriptor
ACDLabs	12.01	[(6S)-6-hydroxy-3-oxocyclohexa-1,4-dien-1-yl]acetic acid
OpenEye OEToolkits	1.9.2	2-[(6S)-6-oxidanyl-3-oxidanylidene-cyclohexa-1,4-dien-1-yl]ethanoic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(O)CC1=CC(=O)C=CC1O
InChI	InChI	1.03	InChI=1S/C8H8O4/c9-6-1-2-7(10)5(3-6)4-8(11)12/h1-3,7,10H,4H2,(H,11,12)/t7-/m0/s1
InChIKey	InChI	1.03	SORMFPBLGIOKJT-ZETCQYMHSA-N
SMILES_CANONICAL	CACTVS	3.385	O[C@H]1C=CC(=O)C=C1CC(O)=O
SMILES	CACTVS	3.385	O[CH]1C=CC(=O)C=C1CC(O)=O
SMILES_CANONICAL	OpenEye OEToolkits	1.9.2	C1=CC(=O)C=C([C@H]1O)CC(=O)O
SMILES	OpenEye OEToolkits	1.9.2	C1=CC(=O)C=C(C1O)CC(=O)O

Chemical Database Mapping

Database	Reference ID
PubChem	137349529
ZINC	ZINC000095921368