Edetic Acid

Details

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Internal ID 731d4744-d3b9-425d-9064-eb6cfabbd6e3
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Tetracarboxylic acids and derivatives
IUPAC Name 2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid
SMILES (Canonical) C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O
SMILES (Isomeric) C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O
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
Popularity 191,959 references in papers

Physical and Chemical Properties

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Molecular Formula C10H16N2O8
Molecular Weight 292.24 g/mol
Exact Mass 292.09066547 g/mol
Topological Polar Surface Area (TPSA) 156.00 Ų
XlogP -5.90
Atomic LogP (AlogP) -2.07
H-Bond Acceptor 6
H-Bond Donor 4
Rotatable Bonds 11

Synonyms

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Edetic acid
Ethylenediaminetetraacetic acid
60-00-4
Edathamil
Sequestrol
Versene
Endrate
Havidote
Titriplex
EDTA acid
There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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2D Structure of Edetic Acid

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.9659 96.59%
Caco-2 + 0.6858 68.58%
Blood Brain Barrier - 0.6250 62.50%
Human oral bioavailability + 0.6429 64.29%
Subcellular localzation Mitochondria 0.7251 72.51%
OATP2B1 inhibitior - 0.8553 85.53%
OATP1B1 inhibitior + 0.9669 96.69%
OATP1B3 inhibitior + 0.9526 95.26%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.7317 73.17%
BSEP inhibitior - 0.8868 88.68%
P-glycoprotein inhibitior - 0.9102 91.02%
P-glycoprotein substrate - 0.9909 99.09%
CYP3A4 substrate - 0.7309 73.09%
CYP2C9 substrate - 0.6075 60.75%
CYP2D6 substrate - 0.7273 72.73%
CYP3A4 inhibition - 0.9288 92.88%
CYP2C9 inhibition - 0.9225 92.25%
CYP2C19 inhibition - 0.9174 91.74%
CYP2D6 inhibition - 0.9306 93.06%
CYP1A2 inhibition - 0.8959 89.59%
CYP2C8 inhibition - 0.9952 99.52%
CYP inhibitory promiscuity - 0.9891 98.91%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.7529 75.29%
Carcinogenicity (trinary) Non-required 0.6954 69.54%
Eye corrosion - 0.6454 64.54%
Eye irritation + 0.9838 98.38%
Skin irritation + 0.7775 77.75%
Skin corrosion - 0.8658 86.58%
Ames mutagenesis - 0.9900 99.00%
Human Ether-a-go-go-Related Gene inhibition - 0.7062 70.62%
Micronuclear - 0.8100 81.00%
Hepatotoxicity - 0.8875 88.75%
skin sensitisation - 0.9250 92.50%
Respiratory toxicity + 0.9222 92.22%
Reproductive toxicity - 0.6556 65.56%
Mitochondrial toxicity + 1.0000 100.00%
Nephrotoxicity - 0.6846 68.46%
Acute Oral Toxicity (c) III 0.8020 80.20%
Estrogen receptor binding - 0.9001 90.01%
Androgen receptor binding - 0.8863 88.63%
Thyroid receptor binding - 0.8832 88.32%
Glucocorticoid receptor binding - 0.8421 84.21%
Aromatase binding - 0.7937 79.37%
PPAR gamma - 0.7999 79.99%
Honey bee toxicity - 0.9622 96.22%
Biodegradation - 0.5000 50.00%
Crustacea aquatic toxicity - 0.9500 95.00%
Fish aquatic toxicity - 0.8834 88.34%

Targets

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Proven Targets:

CHEMBL ID UniProt ID Name Min activity Assay type Source
No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID UniProt ID Name Probability Model accuracy
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 90.23% 96.09%
CHEMBL2581 P07339 Cathepsin D 86.05% 98.95%
CHEMBL221 P23219 Cyclooxygenase-1 84.94% 90.17%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 81.63% 96.95%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.
There are no matching plants.

Cross-Links

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PubChem 6049
LOTUS LTS0118450
wikiData Q408032