Mitotane-13C6

CAT: 0926-LAC39621-02Size: 10 mgDry Ice: NoHazardous: No

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CAT#:0926-LAC39621-02Size:10 mg

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CAS Number

1261396-21-7

Smiles

C1=CC=C (C (=C1) C (C2=CC=C (C=C2) Cl) C (Cl) Cl) Cl

Molecular Formula

C14H10Cl4

Molecular Weight

326 g/mol

Controlled

Chemical Information

Mitotane-13C6

CAS Number	1261396-21-7
PubChem CID	49849664
IUPAC Name	1-chloro-2-[2,2-dichloro-1-(4-chloro(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl)ethyl]benzene
Molecular Formula	C14H10Cl4
Molecular Weight	326.0
XLogP	6.2
Topological Polar Surface Area	0
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	0
Rotatable Bond Count	3
Heavy Atom Count	18
Formal Charge	0
Complexity	248

SMILES

C1=CC=C(C(=C1)C([13C]2=[13CH][13CH]=[13C]([13CH]=[13CH]2)Cl)C(Cl)Cl)Cl

InChI

InChI=1S/C14H10Cl4/c15-10-7-5-9(6-8-10)13(14(17)18)11-3-1-2-4-12(11)16/h1-8,13-14H/i5+1,6+1,7+1,8+1,9+1,10+1

InChIKey

JWBOIMRXGHLCPP-CYRQOIGNSA-N

Chemical Structure

2D Structure

CAS: 1261396-21-7

CID: 49849664

Formula: C14H10Cl4

MW: 326.0

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	326.0
XLogP3	6.2
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	0
Rotatable Bond Count	3
Exact Mass	325.970840
Monoisotopic Mass	323.973790
Topological Polar Surface Area	0 Å²
Heavy Atom Count	18
Formal Charge	0
Complexity	248
Isotope Atom Count	6
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes