NPs Basic Information

Name
Methanol
Molecular Formula CH4O
IUPAC Name*
methanol
SMILES
CO
InChI
InChI=1S/CH4O/c1-2/h2H,1H3
InChIKey
OKKJLVBELUTLKV-UHFFFAOYSA-N
Synonyms
methanol; methyl alcohol; 67-56-1; wood alcohol; carbinol; Wood naphtha; Methylol; Methyl hydroxide; Monohydroxymethane; Methylalkohol; Alcohol, methyl; Alcool methylique; MeOH; Methyl hydrate; CH3OH; Metanolo; Alcool metilico; Metylowy alkohol; Hydroxymethane; Freers Elm Arrester; Surflo-B17; Rcra waste number U154; Wilbur-Ellis Smut-Guard; Metanol [Spanish]; Metanolo [Italian]; Coat-B1400; Metanol; Caswell No. 552; Methylalkohol [German]; Alcool metilico [Italian]; Metylowy alkohol [Polish]; Alcool methylique [French]; X-Cide 402 Industrial Bactericide; HSDB 93; Methyl alcohol [NF]; NSC 85232; UN1230; CCRIS 2301; Alcohol,methyl; Pyro alcohol; AI3-00409; MetOH; RCRA waste no. U154; EPA Pesticide Chemical Code 053801; CHEBI:17790; NSC-85232; Y4S76JWI15; Methanol, anhydrous; MFCD00004595; Methyl alcohol (NF); NCGC00091172-01; Aqualine™ Solvent; Methanol-[17O]; DSSTox_CID_1731; Aqualine™ Titrant 5; DSSTox_RID_76297; DSSTox_GSID_21731; 170082-17-4; CH4O; Methanol, for HPLC, >=99.9%; Methanol, ACS reagent, >=99.8%; Methanol, or methyl alcohol [UN1230] [Flammable liquid, Poison]; CAS-67-56-1; MOH; EINECS 200-659-6; UNII-Y4S76JWI15; Methylalcohol; methly alcohol; Primary alcohol; methanol-; Wood; Methanol cluster; Methanol NF; Nat. Methanol; a primary alcohol; Methanol LC-MS; Methanol, for HPLC; Methanol (Recovered); Methanol, ACS Grade; Methanol, HPLC grade; Methanol, LCMS grade; METHANOL [MI]; Hydroxymethylidyne radical; 3'-Hydroxystanozolol-D3; Methanol (Peptide Grade); Methanol, Histology Grade; bmse000294; Epitope ID:116865; METHANOL [USP-RS]; METHANOL [WHO-DD]; EC 200-659-6; Aqualine™ Solvent CM; Methanol Reagent Grade ACS; Methanol, or methyl alcohol; METHYL ALCOHOL [II]; Methanol, LR, >=99%; Methanol, SAJ special grade; Methanol, analytical standard; METHYL ALCOHOL [FCC]; WLN: Q1; Methanol HPLC Gradient Grade; Methanol, Environmental Grade; Aqualine™ Electrolyte A; CHEMBL14688; METHYL ALCOHOL [HSDB]; METHYL ALCOHOL [INCI]; ALCOHOL,METHYL [VANDF]; Methanol, anhydrous, 99.8%; Methanol, p.a., 99.8%; Methanol, p.a., 99.9%; Aqualine™ Electrolyte AG; Aqualine™ Electrolyte CG; METHANOL [EP MONOGRAPH]; METHYL ALCOHOL [MART.]; DTXSID2021731; Methanol, AR, >=99.5%; METHYL ALCOHOL [USP-RS]; CHEBI:15734; Methanol, NMR reference standard; Methanol, ultrapure, HPLC Grade; METHYL ALCOHOL (METHANOL); Methanol, 99.8%, ACS reagent; Methanol, anhydrous, >=99.5%; Methanol, low water for titration; Methanol, Absolute - Acetone free; Methanol, low benzene, HPLC grade; Methanol, HPLC gradient, 99.9%; Methanol, or methyl alcohol [UN1230] [Flammable liquid, Poison]; NSC85232; Methanol, for HPLC, >=99.8%; Methanol, PRA grade, >=99.9%; Tox21_111094; Tox21_202523; Methanol, HPLC Plus, >=99.9%; AKOS000269045; Methanol, purification grade, 99.8%; UN 1230; Methanol, UHPLC, for mass spectrometry; ACETONE IMPURITY A [EP IMPURITY]; Methanol, >=99.8%, for chromatography; Methanol, SAJ first grade, >=99.5%; NCGC00260072-01; Methanol, JIS special grade, >=99.8%; Methanol, Laboratory Reagent, >=99.6%; Methanol, UV HPLC spectroscopic, 99.9%; Methanol, anhydrous, ZerO2(TM), 99.8%; Methanol, spectrophotometric grade, >=99%; FT-0623465; FT-0628297; FT-0628299; FT-0700908; FT-0700959; M0097; M0628; Methanol, ultrapure, Spectrophotometric Grade; C00132; D02309; Methanol, for HPLC, gradient grade, 99.93%; Methanol, suitable for determination of dioxins; Q14982; Methanol, for HPLC, gradient grade, >=99.9%; Methanol, glass distilled HRGC/HPLC trace grade; Methanol, low benzene, ACS reagent, = 99.8%; Methanol, low benzene, ACS reagent, >=99.8%; Methanol, ACS spectrophotometric grade, >=99.9%; Methanol HPLC, UV-IR min. 99.9% isocratic grade; Methanol, BioReagent, suitable for protein sequencing; Methanol, for HPLC, gradient grade, >=99.8% (GC); Q27115113; Methanol, Vetec(TM) reagent grade, anhydrous, >=99.8%; Moisture in methanol, 325 mg/kg, NIST(R) SRM(R) 8510; Moisture in methanol, 93 mg/kg, NIST(R) SRM(R) 8509; Methanol with 0.1% trifluoroacetic acid, tested for UHPLC-MS; Methanol, >=99.8%, suitable for absorption spectrum analysis; Methanol, semiconductor grade PURANAL(TM) (Honeywell 17824); Methanol, p.a., ACS reagent, reag. ISO, reag. Ph. Eur., 99.9%; Methanol, puriss. p.a., absolute, ACS reagent, >=99.8% (GC); Methanol, semiconductor grade VLSI PURANAL(TM) (Honeywell 17744); Methanol, suitable for protein sequencing, BioReagent, >=99.93%; Methyl alcohol, United States Pharmacopeia (USP) Reference Standard; Methanol, Pharmaceutical Secondary Standard; Certified Reference Material; Methanol, puriss., meets analytical specification of Ph Eur, >=99.7% (GC); (5beta,17beta)-17-Hydroxy-17-(methyl-d3)-2'H-androst-2-eno[3,2-c]pyrazol-5'(1'H)-one; Methanol, for HPLC, gradient grade, suitable as ACS-grade LC reagent, >=99.9%; Methanol, puriss. p.a., ACS reagent, reag. ISO, reag. Ph. Eur., >=99.8% (GC); Residual Solvent Class 2 - Methanol, United States Pharmacopeia (USP) Reference Standard; JandaJel(TM)-OH, 100-200 mesh, extent of labeling: 1.0 mmol/g OH loading, 2 % cross-linked; JandaJel(TM)-OH, 200-400 mesh, extent of labeling: 1.0 mmol/g OH loading, 2 % cross-linked; JandaJel(TM)-OH, 50-100 mesh, extent of labeling: 1.0 mmol/g OH loading, 2 % cross-linked
CAS 67-56-1
PubChem CID 887
ChEMBL ID CHEMBL14688
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Organic oxygen compounds
      • Class: Organooxygen compounds
        • Subclass: Alcohols and polyols
          • Direct Parent: Primary alcohols

ClassyFire Version 1.0
PMID:27867422

NPs Species Source

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NPs Content

*Note: The vaules in Content Percentage are calculated by dividing the content value by the maximum content value in NP Content.
**Note: The units with different NP content, due to their incomparable values, are separated into different tables.

NPs Biological Activity

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NPs Physi-Chem Properties

Molecular Weight: 32.042 ALogp: -0.5
HBD: 1 HBA: 1
Rotatable Bonds: 0 Lipinski's rule of five: Accepted
Polar Surface Area: 20.2 Aromatic Rings: 0
Heavy Atoms: 2 QED Weighted: 0.4

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.445 MDCK Permeability: 0.00095830
Pgp-inhibitor: 0 Pgp-substrate: 0.086
Human Intestinal Absorption (HIA): 0.007 20% Bioavailability (F20%): 0.003
30% Bioavailability (F30%): 0.021

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.801 Plasma Protein Binding (PPB): 5.21%
Volume Distribution (VD): 0.876 Fu: 89.20%

ADMET: Metabolism

CYP1A2-inhibitor: 0.131 CYP1A2-substrate: 0.678
CYP2C19-inhibitor: 0.027 CYP2C19-substrate: 0.766
CYP2C9-inhibitor: 0.006 CYP2C9-substrate: 0.351
CYP2D6-inhibitor: 0.005 CYP2D6-substrate: 0.445
CYP3A4-inhibitor: 0.006 CYP3A4-substrate: 0.158

ADMET: Excretion

Clearance (CL): 6.371 Half-life (T1/2): 0.81

ADMET: Toxicity

hERG Blockers: 0.018 Human Hepatotoxicity (H-HT): 0.032
Drug-inuced Liver Injury (DILI): 0.044 AMES Toxicity: 0.067
Rat Oral Acute Toxicity: 0.02 Maximum Recommended Daily Dose: 0.011
Skin Sensitization: 0.273 Carcinogencity: 0.625
Eye Corrosion: 0.827 Eye Irritation: 0.99
Respiratory Toxicity: 0.051
*Note: the ADMET properties was calculated by ADMETlab 2.0. Reference: PMID: 33893803.

Similar Compounds*

Compounds similar to EMNPD with top10 similarity:

*Note: the compound similarity was calculated by RDKIT.