DISODIUM SALT OF 1,4-DIHYDRO-9,10-DIHYDROXYANTHRACENE

General Information

Mainterm	DISODIUM SALT OF 1,4-DIHYDRO-9,10-DIHYDROXYANTHRACENE
CAS Reg.No.(or other ID)	73347-80-5
Regnum	176.170

From www.fda.gov

Computed Descriptors

2D Structure
CID	155787
IUPAC Name	disodium;1,4-dihydroanthracene-9,10-diolate
InChI	InChI=1S/C14H12O2.2Na/c15-13-9-5-1-2-6-10(9)14(16)12-8-4-3-7-11(12)13;;/h1-6,15-16H,7-8H2;;/q;2*+1/p-2
InChI Key	YTHBSUMSWZZXCB-UHFFFAOYSA-L
Canonical SMILES	C1C=CCC2=C(C3=CC=CC=C3C(=C21)[O-])[O-].[Na+].[Na+]
Molecular Formula	C14H10Na2O2
Wikipedia	disodium 1,4-dihydro-9,10-anthracenediol

From Pubchem

Computed Properties

Property Name	Property Value
Molecular Weight	256.212
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	0
Complexity	259.0
CACTVS Substructure Key Fingerprint	A A A D c c B w M D A A A A A A A A A A A A A A A A A A A A A A A A A w Y I A A A A A A A A D B U A A A G g A A A A A A D A S A m A A w B s A A A A C A A i B C A A A C A A A g I A A I i A A E C I g I J i K A E R K A M A A k w B E I i A f A w P A O w Q A D A A A Y A A C C A A Y A A D A A A A A A A A A A A A = =
Topological Polar Surface Area	46.1
Monoisotopic Mass	256.048
Exact Mass	256.048
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	18
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Isotope Atom Count	0
Covalently-Bonded Unit Count	3

From Pubchem

Taxonomic Classification

Kingdom	Organic compounds
Superclass	Benzenoids
Class	Anthracenes
Subclass	Not available
Intermediate Tree Nodes	Not available
Direct Parent	Anthracenes
Alternative Parents	Organic oxides Organooxygen compounds Organic sodium salts Hydrocarbon derivatives
Molecular Framework	Aromatic homopolycyclic compounds
Substituents	Anthracene - Phenoxide - Organic alkali metal salt - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organic sodium salt - Organic salt - Organooxygen compound - Aromatic homopolycyclic compound
Description	This compound belongs to the class of organic compounds known as anthracenes. These are organic compounds containing a system of three linearly fused benzene rings.

From ClassyFire