CAS RN: 102-39-6
RESORCINOL-O,O’-DIACETIC ACID
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2 package records2 with current stock1 grade group
- Product code: starshine_CAS102-39-6
- Purity/Analytical Methods: >99.0%
102-39-6 / 2-[3-(carboxymethoxy)phenoxy]acetic acid
(m-Phenylenedioxy)diacetic acid | Acetic acid, 2,2'-[1,3-phenylenebis(oxy)]bis- | m-Phenylenedioxydi(acetic acid)
Basic Information
CAS
102-39-6
Multi CAS
Yes
Molecular Formula
C10H10O6
Molecular Weight
226.180000
Exact Mass
226.047738
SMILES
C1=CC(=CC(=C1)OCC(=O)O)OCC(=O)O
InChI
InChI=1S/C10H10O6/c11-9(12)5-15-7-2-1-3-8(4-7)16-6-10(13)14/h1-4H,5-6H2,(H,11,12)(H,13,14)
InChIKey
ZVMAGJJPTALGQB-UHFFFAOYSA-N
Synonyms
(m-Phenylenedioxy)diacetic acid
Acetic acid, 2,2'-[1,3-phenylenebis(oxy)]bis-
m-Phenylenedioxydi(acetic acid)
(1,3-Phenylenedioxy)diacetic acid
Acetic acid, (m-phenylenedioxy)di-
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.2
Rotatable bonds
6
H-bond acceptors
4
H-bond donors
2
Molar refractivity
52.7
TPSA
93.06
LogP / Solubility
WLOGP
0.61
MLOGP
0.54
XLogP3
1
Consensus LogP
0.72
Log S (ESOL)
-1.51
Class (ESOL)
Soluble
Log S (Ali)
-1.86
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.36
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.66
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
Safety & Transport
Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (90.7%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement Codes
P264, P270, P301+P317, P330, and P501
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