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Oxalic acid

Oxalic acid

CAS No. :144-62-7MDL No. :MFCD00002573Formula :C2H2O4Boiling Point :-Linear Structure Formula :[HOC(O)C(O)OH]InChI Key :

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CAS No. :144-62-7 Brand :Qitai
Formula :C2H2O4 M.W :90.03

Introduction

CAS No. :144-62-7 MDL No. :MFCD00002573
Formula : C2H2O4 Boiling Point : -
Linear Structure Formula :[HOC(O)C(O)OH] InChI Key :MUBZPKHOEPUJKR-UHFFFAOYSA-N
M.W : 90.03 Pubchem ID :971
Synonyms :
Ethanedioic acid;Wood bleach

Physicochemical Properties

Num. heavy atoms : 6
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 4.0
Num. H-bond donors : 2.0
Molar Refractivity : 15.27
TPSA : 74.6 Ų

Pharmacokinetics

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) : -7.03 cm/s

Lipophilicity

Log Po/w (iLOGP) : -0.35
Log Po/w (XLOGP3) : -0.25
Log Po/w (WLOGP) : -0.84
Log Po/w (MLOGP) : -1.51
Log Po/w (SILICOS-IT) : -0.97
Consensus Log Po/w : -0.79

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -0.17
Solubility : 60.2 mg/ml ; 0.669 mol/l
Class : Very soluble
Log S (Ali) : -0.86
Solubility : 12.5 mg/ml ; 0.139 mol/l
Class : Very soluble
Log S (SILICOS-IT) : 1.47
Solubility : 2660.0 mg/ml ; 29.5 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.0
Signal Word:Danger Class:N/A
Precautionary Statements:P264-P270-P273-P280-P301+P312+P330-P302+P352+P312-P305+P351+P338+P310-P362+P364-P501 UN#:N/A
Hazard Statements:H302+H312-H318-H402 Packing Group:N/A
GHS Pictogram:

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