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CAS 133039-73-3 Ellagic Acid Dihydrate molecular structure lightbox
CAS RN: 133039-73-3

Ellagic Acid Dihydrate

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3 package records3 with current stock1 grade group
Batch No.PackageAvailabilityInquiry
Batchno.20250922 1g In stock Inquiry
Batchno.20250313 25g In stock Inquiry
Batchno.20251022 5g In stock Inquiry
  • Product code: SSC-039694
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 5g
  • Available purity: ≥95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 133039-73-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 0 Out of Stock Shanghai Inquiry

133039-73-3 / 6,7,13,14-tetrahydroxy-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4,6,8(16),11,13-hexaene-3,10-dione;dihydrate

Standard CAS: 133039-73-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
133039-73-3
Multi CAS
No
Molecular Formula
C14H10O10
Molecular Weight
338.220000
Exact Mass
338.027397
SMILES
C1=C2C3=C(C(=C1O)O)OC(=O)C4=CC(=C(C(=C43)OC2=O)O)O.O.O
InChI
InChI=1S/C14H6O8.2H2O/c15-5-1-3-7-8-4(14(20)22-11(7)9(5)17)2-6(16)10(18)12(8)21-13(3)19;;/h1-2,15-18H;2*1H2
InChIKey
ZEPCRIPMALGRJR-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
24
Aromatic heavy atom count
16
H-bond acceptors
8
H-bond donors
4
Molar refractivity
81.1
TPSA
204.34

LogP / Solubility

WLOGP
-0.34
MLOGP
-0.28
XLogP3
-0.34
Consensus LogP
-0.32
Log S (ESOL)
-2.22
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.09
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-1.58
Class (SILICOS-IT)
Soluble

ADME

GI absorption
Low
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)
-5.02

Drug-likeness / Medicinal Chemistry

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

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