ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 7604995

Chemical ID:

7604995

Name [?]:

None

SMILES [?]:

c1cc(c(cc1C(=O)OCCO)C(=O)OCCO)C(=O)OCCO

InChi [?]:

InChI=1/C15H18O9/c16-3-6-22-13(19)10-1-2-11(14(20)23-7-4-17)12(9-10)15(21)24-8-5-18/h1-2,9,16-18H,3-8H2

InChi Info:

AuxInfo=1/0/N:1,2,11,23,17,10,22,16,5,6,3,4,7,19,13,12,24,18,8,20,14,9,21,15/rA:24nCCCCCCCOOCCOCOOCCOCOOCCO/rB:s1;d2;s3;d4;d1s5;s6;d7;s7;s9;s10;s11;s4;d13;s13;s15;s16;s17;s3;d19;s19;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₅H₁₈O₉
All Atoms:	42
Heavy Atoms:	24
Chiral Atoms:	None

ZAP Information [?]

Total:	6.27355
Area:	579.818
Solvation:	-8.2219
Coulombic:	-105.703

Bond Count [?]

All:	24
Single:	18
Double:	6
Rotors:	12
Chiral:	None
Rigid Segments:	None

Chemical Properties

Molecular Weight:	None
H-Bond Donors:	None
H-Bond Acceptors:	None
XLogP:	-0.3
LogP (Chemaxon):	None

Name Annotations

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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