ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 7202267

Chemical ID:

7202267

Name [?]:

[3-(2,4-dichlorophenoxy)-2-hydroxy-propyl]-(2-hydroxyethyl)-methyl-ammonium

SMILES [?]:

C[NH+](CCO)CC(COc1ccc(cc1Cl)Cl)O

InChi [?]:

InChI=1/C12H17Cl2NO3/c1-15(4-5-16)7-10(17)8-18-12-3-2-9(13)6-11(12)14/h2-3,6,10,16-17H,4-5,7-8H2,1H3/p+1

InChi Info:

AuxInfo=1/1/N:1,12,11,3,4,14,6,8,13,7,15,10,17,16,2,5,18,9/rA:18cCN+CCOCCCOCCCCCCClClO/rB:s1;s2;s3;s4;s2;s6;s7;s8;s9;s10;d11;s12;d13;d10s14;s15;s13;s7;/rC:;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₂H₁₈Cl₂NO₃₊
All Atoms:	36
Heavy Atoms:	18
Chiral Atoms:	2

ZAP Information [?]

Total:	-22.6331
Area:	493.717
Solvation:	-34.9761
Coulombic:	-10.5064

Bond Count [?]

All:	18
Single:	15
Double:	3
Rotors:	7
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	295.182
H-Bond Donors:	3
H-Bond Acceptors:	4
XLogP:	1.65
LogP (Chemaxon):	1.99

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value