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Chemical ID: 5000635

Chemical ID:

5000635

Name [?]:

[1-(acetoxymethyl)-2-(2,4,5-trichlorophenoxy)-ethyl] acetate

SMILES [?]:

CC(=O)OCC(COc1cc(c(cc1Cl)Cl)Cl)OC(=O)C

InChi [?]:

InChI=1/C13H13Cl3O5/c1-7(17)19-5-9(21-8(2)18)6-20-13-4-11(15)10(14)3-12(13)16/h3-4,9H,5-6H2,1-2H3

InChi Info:

AuxInfo=1/0/N:1,21,13,10,5,7,2,19,6,12,11,14,9,16,17,15,3,20,4,8,18/rA:21cCCOOCCCOCCCCCCClClClOCOC/rB:s1;d2;s2;s4;s5;s6;s7;s8;s9;d10;s11;d12;d9s13;s14;s12;s11;s6;s18;d19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₃H₁₃Cl₃O₅
All Atoms:	21
Heavy Atoms:	21
Chiral Atoms:	1

ZAP Information [?]

Total:	8.75361
Area:	555.634
Solvation:	-5.13725
Coulombic:	-42.0736

Bond Count [?]

All:	21
Single:	16
Double:	5
Rotors:	8
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	355.597
H-Bond Donors:	0
H-Bond Acceptors:	5
XLogP:	3.9
LogP (Chemaxon):	2.79

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value