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CAS 105394-74-9 1-(4-ISOTHIOCYANATOBENZYL)ETHYLENEDIAMINE-N,N,N’,N’-TETRAACETIC ACID molecular structure lightbox
CAS RN: 105394-74-9

1-(4-ISOTHIOCYANATOBENZYL)ETHYLENEDIAMINE-N,N,N’,N’-TETRAACETIC ACID

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Batchno.20250502 2mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS105394-74-9
  • Purity/Analytical Methods: >99.0%
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105394-74-9 / 2-[[2-[bis(carboxymethyl)amino]-3-(4-isothiocyanatophenyl)propyl]-(carboxymethyl)amino]acetic acid

1-(4-Isothiocyanatobenzyl)ethylenediamine-N,N,N',N'-tetraacetic acid | Isothiocyanobenzyl EDTA | DTXSID101313819

Standard CAS: 105394-74-9 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
105394-74-9
Multi CAS
No
Molecular Formula
C18H21N3O8S
Molecular Weight
439.400000
Exact Mass
439.104936
SMILES
C1=CC(=CC=C1CC(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O)N=C=S
InChI
InChI=1S/C18H21N3O8S/c22-15(23)7-20(8-16(24)25)6-14(21(9-17(26)27)10-18(28)29)5-12-1-3-13(4-2-12)19-11-30/h1-4,14H,5-10H2,(H,22,23)(H,24,25)(H,26,27)(H,28,29)
InChIKey
VHMWJVAFPCGUTJ-UHFFFAOYSA-N
Synonyms
1-(4-Isothiocyanatobenzyl)ethylenediamine-N,N,N',N'-tetraacetic acid Isothiocyanobenzyl EDTA DTXSID101313819 RefChem:792373 DTXCID901441690

Computed Properties

Structural Parameters

Heavy atom count
30
Aromatic heavy atom count
6
Fraction Csp3
0.39
Rotatable bonds
14
H-bond acceptors
8
H-bond donors
4
Molar refractivity
107.18
TPSA
168.04

LogP / Solubility

WLOGP
0.27
MLOGP
0.27
XLogP3
-2.5
Consensus LogP
-0.65
Log S (ESOL)
-1.96
Class (ESOL)
Soluble
Log S (Ali)
-3.36
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.42
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-5.21

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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