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Anthralin

CAT: 0926-FA17945-01Size: 25 gDry Ice: NoHazardous: No
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CAT#:0926-FA17945-01Size:25 g
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CAS Number
1143-38-0
Synonyms
1,8-Dihydroxyanthrone; Dithranol
MDL Number
MFCD00053409
Smiles
C1C2=C (C (=CC=C2) O) C (=O) C3=C1C=CC=C3O
Molecular Formula
C14H10O3
Molecular Weight
226.23 g/mol
Controlled
No

Chemical Information

Anthralin

Anthralin is an anthracene compound derived by the substitution of -OH groups for hydrogen at C-1 and C-8, and with an oxo group at C-9. It has a role as an antipsoriatic. It is functionally related to an anthrone. It is a tautomer of an anthracene-1,8,9-triol.

CAS Number1143-38-0
PubChem CID2202
IUPAC Name1,8-dihydroxy-10H-anthracen-9-one
Molecular FormulaC14H10O3
Molecular Weight226.23
XLogP3.2
Topological Polar Surface Area57.5
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count3
Rotatable Bond Count0
Heavy Atom Count17
Formal Charge0
Complexity287
SMILES
C1C2=C(C(=CC=C2)O)C(=O)C3=C1C=CC=C3O
InChI
InChI=1S/C14H10O3/c15-10-5-1-3-8-7-9-4-2-6-11(16)13(9)14(17)12(8)10/h1-6,15-16H,7H2
InChIKey
NUZWLKWWNNJHPT-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Anthralin
CAS: 1143-38-0
CID: 2202
Formula: C14H10O3
MW: 226.23
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight226.23
XLogP33.2
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count3
Rotatable Bond Count0
Exact Mass226.062994177
Monoisotopic Mass226.062994177
Topological Polar Surface Area57.5 Ų
Heavy Atom Count17
Formal Charge0
Complexity287
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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