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CAS 2245-53-6 HYDROQUINONE-O,O’-DIACETIC ACID molecular structure lightbox
CAS RN: 2245-53-6

HYDROQUINONE-O,O’-DIACETIC ACID

Product Availability

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20251030 5g / 25g / 100g Confirm by inquiry Shanghai, Shandong Inquiry
  • Product code: starshine_CAS2245-53-6
  • Purity/Analytical Methods: >99.0%
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2245-53-6 / 2-[4-(carboxymethoxy)phenoxy]acetic acid

Standard CAS: 2245-53-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2245-53-6
Multi CAS
No
Molecular Formula
C10H10O6
Molecular Weight
226.180000
Exact Mass
226.047738
SMILES
C1=CC(=CC=C1OCC(=O)O)OCC(=O)O
InChI
InChI=1S/C10H10O6/c11-9(12)5-15-7-1-2-8(4-3-7)16-6-10(13)14/h1-4H,5-6H2,(H,11,12)(H,13,14)
InChIKey
DNXOCFKTVLHUMU-UHFFFAOYSA-N

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
0.8
Consensus LogP
0.65
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

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