Mercury 2,2',2''-nitrilotriacetate (3/2)

CAS Number: 18105-03-8

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[O-]C(CN(CC([O-])=O)CC([O-])=O)=O.[O-]C(CN(CC([O-])=O)CC([O-])=O)=O.[Hg+2].[Hg+2].[Hg+2]

Molecule Information

Mutagenic: none Tumorigenic: none Irritant: none

Formula

Hg.Hg.Hg.C6H6NO6.C6H6NO6

Molecular Weight

188.115

Drug-likeness

-8.2426

CAS

18105-03-8

InChI key

WWWGWSRFHCVNJV-UHFFFAOYSA-H

SMILES

[O-]C(CN(CC([O-])=O)CC([O-])=O)=O.[O-]C(CN(CC([O-])=O)CC([O-])=O)=O.[Hg+2].[Hg+2].[Hg+2]

ChemrytIQ

CAS Information Snapshot

1 database item

Mutagenic

none

Tumorigenic

none

Handling Watch

Irritant: none | Reproductive effective: none

Molecule Information
Related CAS

Property	Value
CAS Number	18105-03-8
Molecule Name	Mercury 2,2',2''-nitrilotriacetate (3/2)
Molecular Formula	Hg.Hg.Hg.C6H6NO6.C6H6NO6
SMILES	[O-]C(CN(CC([O-])=O)CC([O-])=O)=O.[O-]C(CN(CC([O-])=O)CC([O-])=O)=O.[Hg+2].[Hg+2].[Hg+2]
InChI	InChI=1S/2C6H9NO6.3Hg/c28-4(9)1-7(2-5(10)11)3-6(12)13;;;/h21-3H2,(H,8,9)(H,10,11)(H,12,13);;;/q;;3*+2/p-6
InChI Key	WWWGWSRFHCVNJV-UHFFFAOYSA-H
CanonicalSyTyLFy	fb2ee97406bdf510
TotalMolweight	977.999
Molecular Weight	188.115
MonoisotopicMass	188.019514
CLogP	-10.087
CLogS	0.868
H Acceptors	7
TotalSurfaceArea	140.92
Relative PSA	0.6068
PolarSurfaceArea	123.63
Drug-likeness	-8.2426
Mutagenic	none
Tumorigenic	none
Reproductive Effective	none
Irritant	none
Shape Index	0.53846
Molecula Flexibility	0.81361
Molecular Complexity	0.49074
Fragments	5
Non HAtoms	13
NonCHAtoms	7
Electronegative Atoms	7
Rotatable Bond	6
Sp3Atoms	7
Symmetricatoms	8
Amines	1
AlkylAmines	1
BasicNitrogens	1
AcidicOxygens	3

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CAS Number	Mutagenic	Tumorigenic	Irritant	Molecule Formula	Mol Weight	Druglikeness	ChemrytIQ
100-99-2	none	none	low	C12H27Al	198.328	-22.009	ChemrytIQ
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100-17-4	none	none	none	C7H7NO3	153.137	-7.2945	ChemrytIQ
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100-48-1	none	none	none	C6H4N2	104.112	-6.0498	ChemrytIQ
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100-52-7	high	high	high	C7H6O	106.124	-4.225	ChemrytIQ
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