Heptachlor exo-epoxide（HCE） - analytical standard , CAS No.1024-57-3

CAS: 1024-57-3 Cat. No.: H114203 Molecular Weight: 389.32 EC Number: 213-831-0

GRADE & PURITY Analytical standard

Synonyms

HCE | cis-Heptachlor-exo-epoxide (isomer B) 1000 microg/mL in Toluene | cis-Heptachlor-exo-epoxide (isomer B) 10 microg/mL in Cyclohexane | 055UWF6R6I | CCRIS 9452 | EINECS 213-831-0 | AI3-25584 | ENT 25,584 | HSDB 6182 | Epoxyheptachlor | cis-Heptachlor-

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Synonyms

HCE | cis-Heptachlor-exo-epoxide (isomer B) 1000 microg/mL in Toluene | cis-Heptachlor-exo-epoxide (isomer B) 10 microg/mL in Cyclohexane | 055UWF6R6I | CCRIS 9452 | EINECS 213-831-0 | AI3-25584 | ENT 25, 584 | HSDB 6182 | Epoxyheptachlor | cis-Heptachlor-

Specifications & Purity

analytical standard

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Grade

Analytical standard

Names and Identifiers

• Canonical Smiles: C12C(C(C3C1O3)Cl)C4(C(=C(C2(C4(Cl)Cl)Cl)Cl)Cl)Cl
• IUPAC Name: (1S,2R,3S,5S,6R,7S,8R)-1,6,8,9,10,11,11-heptachloro-4-oxatetracyclo[6.2.1.02,7.03,5]undec-9-ene
• InChIKey: ZXFXBSWRVIQKOD-UOFFAGTMSA-N
• INCHI: 1S/C10H5Cl7O/c11-3-1-2(4-5(3)18-4)9(15)7(13)6(12)8(1,14)10(9,16)17/h1-5H/t1-,2+,3+,4-,5+,8+,9-/m0/s1
• Isomeric SMILES: [C@@H]12[C@@H]([C@H]([C@@H]3[C@H]1O3)Cl)[C@]4(C(=C([C@@]2(C4(Cl)Cl)Cl)Cl)Cl)Cl
• WGK Germany: 3
• RTECS: PB9450000
• UN Number: 2761
• Packing Group: I
• Molecular Weight: 389.32
• Reaxy-Rn: 1350913
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1350913&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Oxanes

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Oxanes
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Oxanes
• Alternative Parents: Vinyl chlorides Oxacyclic compounds Epoxides Dialkyl ethers Chloroalkenes Organochlorides Hydrocarbon derivatives Alkyl chlorides
• Molecular Framework: Aliphatic heteropolycyclic compounds
• Substituents: Oxane - Dialkyl ether - Oxirane - Ether - Vinyl chloride - Vinyl halide - Haloalkene - Chloroalkene - Oxacycle - Organooxygen compound - Organic oxygen compound - Alkyl chloride - Alkyl halide - Organohalogen compound - Organochloride - Hydrocarbon derivative - Aliphatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as oxanes. These are compounds containing an oxane (tetrahydropyran) ring, which is a six-member saturated aliphatic heterocycle with one oxygen atom and five carbon atoms.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Chemical and Physical Properties

• Molecular Weight: 389.300 g/mol
• XLogP3: 3.700
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 0
• Exact Mass: 387.813 Da
• Monoisotopic Mass: 385.816 Da
• Topological Polar Surface Area: 12.500 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 504.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 7
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1

References

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2. Liping Qiu, Hu Wang, Xuntao Wang.  (2018)  Conversion mechanism of heptachlor by a novel bacterial strain.  RSC Advances,  8  (11): (5828-5839).  [PMID:35539625] [10.1039/C7RA10097C]

3. Yuxin Liu, Chenjie Ma, Mantang Chen, Jufang Hao, Wei Liu, Jingjing Yu.  (2025)  Hydrophobic deep eutectic solvent-based ferrofluid for the multi-residue analysis of pyrethroid insecticides in agricultural products: Facile pretreatment and MS-friendly detection.  JOURNAL OF CHROMATOGRAPHY A,      [PMID:40773813] [10.1016/j.chroma.2025.466262]

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5. Xiang Shen, Zheshan Duan, Xike Tian, Hongtao Zheng, Dongsheng Wang, Xubo Gao.  (2025)  The vertical distribution, sources and ecological risks of residual organochlorine pesticides in sediments of the North China's largest freshwater lake.  SCIENCE OF THE TOTAL ENVIRONMENT,      [PMID:41240894] [10.1016/j.scitotenv.2025.180881]

6. Chuanjie Tang, Lixue Ren, Yixuan Wang, Wanjun Long, Shuo Wang, Luyu Wei, Wei Lan, Hengye Chen, Haiyan Fu, Yuanbin She.  (2025)  Detection and safety evaluation of pesticide residues in representative floral and foliage foods: Hangbaiju and green tea.  MICROCHEMICAL JOURNAL,      [PMID:] [10.1016/j.microc.2025.116414]

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