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CAS 19901-15-6 ACETALDEHYDE-2,2,2-D3 molecular structure lightbox
CAS RN: 19901-15-6

ACETALDEHYDE-2,2,2-D3

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Batchno.20250820 1g Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS19901-15-6
  • Purity/Analytical Methods: >99.0%
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19901-15-6 / 2,2,2-trideuterioacetaldehyde

Standard CAS: 19901-15-6 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
19901-15-6
Multi CAS
No
Molecular Formula
C2H4O
Molecular Weight
47.070000
Exact Mass
47.045045
SMILES
[2H]C([2H])([2H])C=O
InChI
InChI=1S/C2H4O/c1-2-3/h2H,1H3/i1D3
InChIKey
IKHGUXGNUITLKF-FIBGUPNXSA-N

Computed Properties

Structural Parameters

Heavy atom count
3
Fraction Csp3
0.5
H-bond acceptors
1
Molar refractivity
11.74
TPSA
17.07

LogP / Solubility

WLOGP
0.21
MLOGP
0.16
XLogP3
-0.3
Consensus LogP
0.02
Log S (ESOL)
-0.24
Class (ESOL)
Very soluble
Log S (Ali)
-0.07
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.12
Class (SILICOS-IT)
Very soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.84

Drug-likeness / Medicinal Chemistry

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

Safety & Transport

Pictogram(s)
Flammable Irritant Health Hazard
Signal
Danger
GHS Hazard Statements
H224 (100%): Extremely flammable liquid and vapor [Danger Flammable liquids] 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] H351 (97.4%): Suspected of causing cancer [Warning Carcinogenicity]
Precautionary Statement Codes
P203, P210, P233, P240, P241, P242, P243, P261, P264+P265, P271, P280, P303+P361+P353, P304+P340, P305+P351+P338, P318, P319, P337+P317, P370+P378, P403+P233, P403+P235, P405, and P501

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