Nitrilotriacetic acid

CAT: 0063-31172055Size: 500 gDry Ice: NoHazardous: No

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CAT#:0063-31172055Size:500 g

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CAS Number

139-13-9

Chemical Information

Nitrilotriacetic Acid

Nitrilotriacetic Acid can cause cancer according to an independent committee of scientific and health experts.

CAS Number	139-13-9
PubChem CID	8758
IUPAC Name	2-[bis(carboxymethyl)amino]acetic acid
Molecular Formula	C6H9NO6
Molecular Weight	191.14
XLogP	-3.2
Topological Polar Surface Area	115
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	6
Heavy Atom Count	13
Formal Charge	0
Complexity	187

SMILES

C(C(=O)O)N(CC(=O)O)CC(=O)O

InChI

InChI=1S/C6H9NO6/c8-4(9)1-7(2-5(10)11)3-6(12)13/h1-3H2,(H,8,9)(H,10,11)(H,12,13)

InChIKey

MGFYIUFZLHCRTH-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 139-13-9

CID: 8758

Formula: C6H9NO6

MW: 191.14

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	191.14
XLogP3	-3.2
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	6
Exact Mass	191.04298701
Monoisotopic Mass	191.04298701
Topological Polar Surface Area	115 Å²
Heavy Atom Count	13
Formal Charge	0
Complexity	187
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Catalog	Name
18131235	Mercaptosuccinic acid (Thiomalic acid)
14299627	Mercaptoacetic acid (Thioglycolic acid)
64200302-500g	Octanoic acid (Caprylic acid)
64200302	Octanoic acid (Caprylic acid)
14299627-1kg	Mercaptoacetic acid (Thioglycolic acid)
18131235-100g	Mercaptosuccinic acid (Thiomalic acid)
14633379-250g	Homophthalic acid (2-Carboxyphenylacetic acid)
39596039-01	N-Acetylneuraminic acid (Sialic acid)
39596039-1g	N-Acetylneuraminic acid (Sialic acid)
14633379-01	Homophthalic acid (2-Carboxyphenylacetic acid)

Catalog	Name
41420002-1	Nitrilotriacetic Acid