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Chlorendic acid

CAT: 0013-GTR19202022-03Size: 50 gDry Ice: NoHazardous: No
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CAT#:0013-GTR19202022-03Size:50 g
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Description
Chlorendic acid (Het acid) is a persistent, chlorinated environmental pollutant studied in bioremediation research. It serves as a model compound for investigating fungal degradation pathways in both in vitro enzymatic assays and in vivo mycoremediation studies.
CAS Number
115-28-6
Product Name Alternative
Het acid, Kyselina het, Chlorendic acid
Purity
99.61% (May vary between batches)
Solubility
DMSO:80 mg/mL (205.74 mM)
Smiles
O=C (O) C1C (C (=O) O) C2 (Cl) C (Cl) =C (Cl) C1 (Cl) C2 (Cl) Cl
Molecular Formula
C9H4Cl6O4
Molecular Weight
388.84
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Chlorendic Acid

Chlorendic Acid can cause cancer according to an independent committee of scientific and health experts.

CAS Number115-28-6
PubChem CID8266
IUPAC Name1,4,5,6,7,7-hexachlorobicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid
Molecular FormulaC9H4Cl6O4
Molecular Weight388.8
XLogP2
Topological Polar Surface Area74.6
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count2
Heavy Atom Count19
Formal Charge0
Complexity487
SMILES
C1(C(C2(C(=C(C1(C2(Cl)Cl)Cl)Cl)Cl)Cl)C(=O)O)C(=O)O
InChI
InChI=1S/C9H4Cl6O4/c10-3-4(11)8(13)2(6(18)19)1(5(16)17)7(3,12)9(8,14)15/h1-2H,(H,16,17)(H,18,19)
InChIKey
DJKGDNKYTKCJKD-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Chlorendic Acid
CAS: 115-28-6
CID: 8266
Formula: C9H4Cl6O4
MW: 388.8
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight388.8
XLogP32
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count2
Exact Mass387.821125
Monoisotopic Mass385.824075
Topological Polar Surface Area74.6 Ų
Heavy Atom Count19
Formal Charge0
Complexity487
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count4
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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