ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 6446938

Chemical ID:

6446938

Name [?]:

2-[2-bromo-4-(hydroxymethyl)-6-methoxy-phenoxy]acetic acid

SMILES [?]:

COc1cc(cc(c1OCC(=O)O)Br)CO

InChi [?]:

InChI=1/C10H11BrO5/c1-15-8-3-6(4-12)2-7(11)10(8)16-5-9(13)14/h2-3,12H,4-5H2,1H3,(H,13,14)

InChi Info:

AuxInfo=1/1/N:1,6,4,15,10,5,7,3,11,8,14,16,12,13,2,9/E:(13,14)/rA:16nCOCCCCCCOCCOOBrCO/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s10;d11;s11;s7;s5;s15;/rC:;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₀H₁₁BrO₅
All Atoms:	16
Heavy Atoms:	16
Chiral Atoms:	0

ZAP Information [?]

Total:	4.42494
Area:	417.919
Solvation:	-6.02303
Coulombic:	-57.702

Bond Count [?]

All:	16
Single:	12
Double:	4
Rotors:	5
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	291.095
H-Bond Donors:	2
H-Bond Acceptors:	5
XLogP:	0.95
LogP (Chemaxon):	1.34

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