Triclocarban-13C6

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CAS Number

1216457-76-9

MDL Number

MFCD28899464

Purity

98%

Smiles

Cl[13C]([13CH]=[13CH]1)=[13CH][13CH]=[13C]1NC(NC2=CC(Cl)=C(C=C2)Cl)=O

Chemical Information

Triclocarban-13C6

CAS Number	1216457-76-9
PubChem CID	46783164
IUPAC Name	1-(4-chloro(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl)-3-(3,4-dichlorophenyl)urea
Molecular Formula	C13H9Cl3N2O
Molecular Weight	321.5
XLogP	5.3
Topological Polar Surface Area	41.1
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	2
Heavy Atom Count	19
Formal Charge	0
Complexity	308

SMILES

C1=CC(=C(C=C1NC(=O)N[13C]2=[13CH][13CH]=[13C]([13CH]=[13CH]2)Cl)Cl)Cl

InChI

InChI=1S/C13H9Cl3N2O/c14-8-1-3-9(4-2-8)17-13(19)18-10-5-6-11(15)12(16)7-10/h1-7H,(H2,17,18,19)/i1+1,2+1,3+1,4+1,8+1,9+1

InChIKey

ICUTUKXCWQYESQ-MROVPUMUSA-N

Chemical Structure

2D Structure

CAS: 1216457-76-9

CID: 46783164

Formula: C13H9Cl3N2O

MW: 321.5

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	321.5
XLogP3	5.3
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	2
Exact Mass	319.998175
Monoisotopic Mass	319.998175
Topological Polar Surface Area	41.1 Å²
Heavy Atom Count	19
Formal Charge	0
Complexity	308
Isotope Atom Count	6
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Catalog	Name
BUP19556	Triclocarban
BUP00748-01	Phenol-13C6
OR1075418	Niacin-13C6
OR1037109	Acetophenone-13C6
OR1075417	Vanillin-13C6
OR1076458	Topiramate-13C6
BISC1013	Dicamba-[13C6]
BIF0365	Furaneol (13C6)
BISC1058-01	Vitamin B5-[13C6,15N2] (Calcium Pantothenate-[13C6,15N2])
OR1039786	D-Sorbitol-13C6

Catalog	Name
HY-W585956	Triclocarban-13C6
TRC-T774202-10MG	3,4,4'-Trichlorocarbanilide-13C6 (Triclocarban-13C6)
CS-T-45037	Triclocarban
HY-B1805S1	Triclocarban-13C13
HY-B1805R-01	Triclocarban (Standard)
TMID-0240-01	Triclocarban-d4
165790	Anti Triclocarban Pab
150285	Anti Triclocarban Pab Rat