Piscidic Acid

CAT: 1596-AR-D06568-02Size: 25 UnitsDry Ice: NoHazardous: No

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CAT#:1596-AR-D06568-02Size:25 Units

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CAS Number

469-65-8

Molecular Formula

C11H12O7

Molecular Weight

256.21

API Name

Dbta

Chemical Information

2,3-Dihydroxy-2-((4-hydroxyphenyl)methyl)butanedioic acid

Piscidic acid is a member of benzenes and a monocarboxylic acid.

CAS Number	469-65-8
PubChem CID	120693
IUPAC Name	2,3-dihydroxy-2-[(4-hydroxyphenyl)methyl]butanedioic acid
Molecular Formula	C11H12O7
Molecular Weight	256.21
XLogP	-0.5
Topological Polar Surface Area	135
Hydrogen Bond Donor Count	5
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	5
Heavy Atom Count	18
Formal Charge	0
Complexity	321

SMILES

C1=CC(=CC=C1CC(C(C(=O)O)O)(C(=O)O)O)O

InChI

InChI=1S/C11H12O7/c12-7-3-1-6(2-4-7)5-11(18,10(16)17)8(13)9(14)15/h1-4,8,12-13,18H,5H2,(H,14,15)(H,16,17)

InChIKey

TUODPMGCCJSJRH-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 469-65-8

CID: 120693

Formula: C11H12O7

MW: 256.21

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	256.21
XLogP3	-0.5
Hydrogen Bond Donor Count	5
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	5
Exact Mass	256.05830272
Monoisotopic Mass	256.05830272
Topological Polar Surface Area	135 Å²
Heavy Atom Count	18
Formal Charge	0
Complexity	321
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	2
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Catalog	Name
AR-P03267-01	Pyrazinoic Acid (Pyrazinecarboxylic Acid)
AR-H01202-01	Hydroquinonesulfonic Acid (Dobesilic Acid)
AR-A05406-01	Acetic Acid Isobutyric Acid Anhydride
AR-A05407-01	Acetic Acid Butyric Acid Anhydride
AR-F09711-01	Docosanoic Acid-d3 (Behenic Acid-d3)
AR-F09706-01	Dodecanoic Acid-d2 (Lauric Acid-d2)
AR-E09459-01	9 (Z) -Eicosenoic Acid (Gadoleic Acid)
AR-P03268-01	Pyrazinoic Acid-d3 (Pyrazinecarboxylic Acid-d3)
AR-M01254-01	Mefenamic Acid Impurity D (Benzoic Acid)
AR-F09712-01	Docosanoic Acid-d4 (Behenic Acid-d4)

Catalog	Name
GTR19237009-01	Piscidic acid
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MBS651473-01	Ambuic acid ((+)-Ambuic acid)