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
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 5g | ≥95% | 0 Out of Stock | Shenzhen | Inquiry |
123334-16-7 / 2,3,5,6-tetrahydroxycyclohexa-2,5-diene-1,4-dione;hydrate
Basic Information
CAS
123334-16-7
Multi CAS
No
Molecular Formula
C6H6O7
Molecular Weight
190.110000
Exact Mass
190.011353
SMILES
C1(=C(C(=O)C(=C(C1=O)O)O)O)O.O
InChI
InChI=1S/C6H4O6.H2O/c7-1-2(8)4(10)6(12)5(11)3(1)9;/h7-8,11-12H;1H2
InChIKey
CJFTUKFVMMYYHH-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
H-bond acceptors
6
H-bond donors
4
Molar refractivity
38.19
TPSA
146.56
LogP / Solubility
WLOGP
-1.03
MLOGP
-0.91
XLogP3
-1.03
Consensus LogP
-0.99
Log S (ESOL)
-0.37
Class (ESOL)
Very soluble
Log S (Ali)
-0.37
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.04
Class (SILICOS-IT)
Very 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)
-4.61
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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 (97.5%): 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
