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CAS 190780-66-6 P-CRESOL-D8 molecular structure lightbox
CAS RN: 190780-66-6

P-CRESOL-D8

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Batchno.20260121 100mg Out of stock 30 business days Inquiry
  • Product code: starshine_CAS190780-66-6
  • Purity/Analytical Methods: >99.0%
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190780-66-6 / 1,2,4,5-tetradeuterio-3-deuteriooxy-6-(trideuteriomethyl)benzene

Standard CAS: 190780-66-6 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
190780-66-6
Multi CAS
No
Molecular Formula
C7H8O
Molecular Weight
116.190000
Exact Mass
116.107729
SMILES
[2H]C1=C(C(=C(C(=C1C([2H])([2H])[2H])[2H])[2H])O[2H])[2H]
InChI
InChI=1S/C7H8O/c1-6-2-4-7(8)5-3-6/h2-5,8H,1H3/i1D3,2D,3D,4D,5D/hD
InChIKey
IWDCLRJOBJJRNH-IWRLGKISSA-N

Computed Properties

Structural Parameters

Heavy atom count
8
Aromatic heavy atom count
6
Fraction Csp3
0.14
H-bond acceptors
1
H-bond donors
1
Molar refractivity
32.84
TPSA
20.23

LogP / Solubility

WLOGP
1.7
MLOGP
1.49
XLogP3
1.9
Consensus LogP
1.7
Log S (ESOL)
-2.14
Class (ESOL)
Moderately soluble
Log S (Ali)
-1.67
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.77
Class (SILICOS-IT)
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)
-2.17

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5

Safety & Transport

Pictogram(s)
Corrosive Acute Toxic
Signal
Danger
GHS Hazard Statements
H301+H311 (100%): Toxic if swallowed or in contact with skin [Danger Acute toxicity, oral; acute toxicity, dermal] H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral] H311 (100%): Toxic in contact with skin [Danger Acute toxicity, dermal] H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation] H330 (100%): Fatal if inhaled [Danger Acute toxicity, inhalation]
Precautionary Statement Codes
P260, P262, P264, P270, P271, P280, P284, P301+P316, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P354+P338, P316, P320, P321, P330, P361+P364, P363, P403+P233, P405, and P501

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