1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(1R,4S)-1,4,5,6,7,7-hexachloro-3-methylbicyclo[2.2.1]hept-5-ene-2-carbaldehyde

2.1.2 InChI

InChI=1S/C9H6Cl6O/c1-3-4(2-16)8(13)6(11)5(10)7(3,12)9(8,14)15/h2-4H,1H3/t3?,4?,7-,8+/m0/s1

2.1.3 InChI Key

PFIZWXXFGATIMO-LBUOVQDTSA-N

2.1.4 Canonical SMILES

CC1C(C2(C(=C(C1(C2(Cl)Cl)Cl)Cl)Cl)Cl)C=O

2.1.5 Isomeric SMILES

CC1C([C@]2(C(=C([C@@]1(C2(Cl)Cl)Cl)Cl)Cl)Cl)C=O

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. (1r, 4s)-1,4,5,6,7,7-hexachloro-3-methylbicyclohept-5-ene-2-carbaldehyde

2.3 Create Date

2008-02-09

3 Chemical and Physical Properties

Molecular Formula	C₉H₆Cl₆O
Molecular Weight	342.9 g/mol
XLogP3	3.2
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	1
Exact Mass	341.852031 g/mol
Monoisotopic Mass	339.854981 g/mol
Topological Polar Surface Area	17.1 Å²
Heavy Atom Count	16
Formal Charge	0
Complexity	405
Isotope Atom Count	0
Defined Atom Stereocenter Count	2
Undefined Atom Stereocenter Count	2
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

Endosulfan Monoaldehyde