ETHYLENEDIAMINETETRAACETIC ACID

General Information

Mainterm	ETHYLENEDIAMINETETRAACETIC ACID
CAS Reg.No.(or other ID)	60-00-4
Regnum	178.3910 176.170

From www.fda.gov

2D Structure
CID	6049
IUPAC Name	2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid
InChI	InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)
InChI Key	KCXVZYZYPLLWCC-UHFFFAOYSA-N
Canonical SMILES	C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O
Molecular Formula	C10H12O8CaN2Na2·2H2O
Wikipedia	edetic acid

From Pubchem

Property Name	Property Value
Molecular Weight	292.244
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	10
Rotatable Bond Count	11
Complexity	316.0
CACTVS Substructure Key Fingerprint	A A A D c e B z P A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A H g A A C A A A A A D B g A Q A C A M A A g A I A A C Q C A A A A A A A A A A A A A C I A A A C Q A A A A C A Q A A A A A A C Q A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A = =
Topological Polar Surface Area	156.0
Monoisotopic Mass	292.091
Exact Mass	292.091
XLogP3	None
XLogP3-AA	-5.9
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	20
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Isotope Atom Count	0
Covalently-Bonded Unit Count	1

From Pubchem

Model	Result	Probability
Absorption
Blood-Brain Barrier	BBB-	0.7126
Human Intestinal Absorption	HIA-	0.8668
Caco-2 Permeability	Caco2-	0.5739
P-glycoprotein Substrate	Substrate	0.6377
P-glycoprotein Inhibitor	Non-inhibitor	0.9296
P-glycoprotein Inhibitor	Non-inhibitor	0.9720
Renal Organic Cation Transporter	Non-inhibitor	0.8473
Distribution
Subcellular localization	Mitochondria	0.7251
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.8457
CYP450 2D6 Substrate	Non-substrate	0.8271
CYP450 3A4 Substrate	Non-substrate	0.7616
CYP450 1A2 Inhibitor	Non-inhibitor	0.8959
CYP450 2C9 Inhibitor	Non-inhibitor	0.9225
CYP450 2D6 Inhibitor	Non-inhibitor	0.9306
CYP450 2C19 Inhibitor	Non-inhibitor	0.9174
CYP450 3A4 Inhibitor	Non-inhibitor	0.9288
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.9891
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.8158
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.9341
AMES Toxicity	Non AMES toxic	0.9132
Carcinogens	Non-carcinogens	0.7715
Fish Toxicity	Low FHMT	0.6800
Tetrahymena Pyriformis Toxicity	Low TPT	0.9819
Honey Bee Toxicity	Low HBT	0.7468
Biodegradation	Not ready biodegradable	0.8307
Acute Oral Toxicity	III	0.8020
Carcinogenicity (Three-class)	Non-required	0.6954

From admetSAR

Model	Value	Unit
Absorption
Aqueous solubility	-0.6029	LogS
Caco-2 Permeability	0.3703	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	1.8974	LD50, mol/kg
Fish Toxicity	2.8902	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	-0.7155	pIGC50, ug/L

From admetSAR

Kingdom	Organic compounds
Superclass	Organic acids and derivatives
Class	Carboxylic acids and derivatives
Subclass	Tetracarboxylic acids and derivatives
Intermediate Tree Nodes	Not available
Direct Parent	Tetracarboxylic acids and derivatives
Alternative Parents	Organopnictogen compounds Amino acids Alpha amino acids Carbonyl compounds Hydrocarbon derivatives Organic oxides Carboxylic acids Trialkylamines
Molecular Framework	Aliphatic acyclic compounds
Substituents	Tetracarboxylic acid or derivatives - Alpha-amino acid - Alpha-amino acid or derivatives - Amino acid or derivatives - Tertiary amine - Tertiary aliphatic amine - Amino acid - Carboxylic acid - Organopnictogen compound - Organic nitrogen compound - Organooxygen compound - Organonitrogen compound - Carbonyl group - Organic oxygen compound - Hydrocarbon derivative - Amine - Organic oxide - Aliphatic acyclic compound
Description	This compound belongs to the class of organic compounds known as tetracarboxylic acids and derivatives. These are carboxylic acids containing exactly four carboxyl groups.

From ClassyFire

From T3DB