ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 4507444

Chemical ID:

4507444

Name [?]:

2-[3-(2,4,6-trichlorophenoxy)propylamino]ethanol

SMILES [?]:

c1c(cc(c(c1Cl)OCCCNCCO)Cl)Cl

InChi [?]:

InChI=1/C11H14Cl3NO2/c12-8-6-9(13)11(10(14)7-8)17-5-1-2-15-3-4-16/h6-7,15-16H,1-5H2

InChi Info:

AuxInfo=1/0/N:10,11,13,14,9,1,3,2,6,4,5,17,7,16,12,15,8/E:(6,7)(9,10)(13,14)/rA:17nCCCCCCClOCCCNCCOClCl/rB:s1;d2;s3;d4;d1s5;s6;s5;s8;s9;s10;s11;s12;s13;s14;s4;s2;/rC:;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₁H₁₄Cl₃NO₂
All Atoms:	17
Heavy Atoms:	17
Chiral Atoms:	0

ZAP Information [?]

Total:	8.40783
Area:	498.032
Solvation:	-4.04298
Coulombic:	-33.4225

Bond Count [?]

All:	17
Single:	14
Double:	3
Rotors:	7
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	298.592
H-Bond Donors:	2
H-Bond Acceptors:	3
XLogP:	3.07
LogP (Chemaxon):	2.57

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value