NPs Basic Information

Name
Acetic Acid
Molecular Formula C2H4O2
IUPAC Name*
acetic acid
SMILES
CC(=O)O
InChI
InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)
InChIKey
QTBSBXVTEAMEQO-UHFFFAOYSA-N
Synonyms
acetic acid; ethanoic acid; 64-19-7; Glacial acetic acid; Ethylic acid; Vinegar acid; Acetic acid, glacial; Acetic acid glacial; Methanecarboxylic acid; Acetasol; Essigsaeure; Acide acetique; Vinegar; Aci-jel; Azijnzuur; Aceticum acidum; Acido acetico; Kyselina octova; Octowy kwas; Pyroligneous acid; HOAc; Azijnzuur [Dutch]; Ethanoic acid monomer; acetyl alcohol; Essigsaeure [German]; ethoic acid; Caswell No. 003; Otic Tridesilon; Octowy kwas [Polish]; Otic Domeboro; Acetic acid (natural); Acide acetique [French]; Acido acetico [Italian]; FEMA No. 2006; Kyselina octova [Czech]; AcOH; acetic acid-; ethanoate; UN2789; UN2790; MeCOOH; EPA Pesticide Chemical Code 044001; NSC 132953; BRN 0506007; Acetic acid, diluted; Acetic acid [JAN]; AI3-02394; CH3COOH; Acidum aceticum glaciale; CH3-COOH; CH3CO2H; 10.Methanecarboxylic acid; CHEMBL539; NSC-132953; NSC-406306; INS NO.260; E-260; CHEBI:15366; INS-260; Q40Q9N063P; Ethanoat; Shotgun; MFCD00036152; Acetic acid, of a concentration of more than 10 per cent, by weight, of acetic acid; NSC-111201; NSC-112209; NSC-115870; NSC-127175; 68475-71-8; C2:0; Orlex; Vosol; WLN: QV1; Acetic acid, >=99.7%; FEMA Number 2006; Acetic acid, ACS reagent, >=99.7%; ACY; HSDB 40; CCRIS 5952; methane carboxylic acid; EINECS 200-580-7; Acetic acid 0.25% in plastic container; Ethylate; acetic aicd; acetic-acid; Acidum aceticum; Glacial acetate; acetic cid; actic acid; UNII-Q40Q9N063P; acetic -acid; Distilled vinegar; Methanecarboxylate; Acetic acid, glacial [USP:JAN]; Nat. Acetic Acid; Acetasol (TN); Acetic acid,glacial; Acetic Acid Natural; Vinegar (Salt/Mix); MeCO2H; Undiluted Acetic Acid; 63459-47-2; Oxytocin identification; 3,3'-(1,4-phenylene)dipropiolic acid; HOOCCH3; Acetic Acid (Recovered); 546-67-8; Acetic acid LC/MS Grade; E 260; ACETIC ACID [II]; ACETIC ACID [MI]; Acetic acid, ACS reagent; DSSTox_CID_4394; Acetic acid-[13C,d3]; bmse000191; bmse000817; bmse000857; Otic Domeboro (Salt/Mix); EC 200-580-7; Acetic acid (JP17/NF); ACETIC ACID [FHFI]; ACETIC ACID [INCI]; Acetic Acid [for LC-MS]; ACETIC ACID [VANDF]; DSSTox_RID_77386; NCIOpen2_000659; NCIOpen2_000682; DSSTox_GSID_24394; ACETIC ACID [MART.]; Acetic acid, glacial (USP); 4-02-00-00094 (Beilstein Handbook Reference); Glacial acetic acid (JP17); UN 2790 (Salt/Mix); ACETIC ACID [WHO-DD]; ACETIC ACID [WHO-IP]; ACETICUM ACIDUM [HPUS]; INS No. 260; GTPL1058; Acetic Acid Glacial HPLC Grade; Acetic acid, analytical standard; Acetic acid, Glacial USP grade; DTXSID5024394; Acetic acid, puriss., >=80%; Acetic acid, 99.8%, anhydrous; Acetic acid, AR, >=99.8%; Acetic acid, LR, >=99.5%; Acetic Acid, Glacial Reagent ACS; Acetic acid, extra pure, 99.8%; Acetic acid, 99.5-100.0%; Acetic acid, Glacial, ACS Reagent; STR00276; ZINC5224164; Acetic acid, puriss., 99-100%; Tox21_301453; Acetic acid, glacial, >=99.85%; BDBM50074329; LMFA01010002; NSC132953; NSC406306; STL264240; Acetic acid, Environmental Grade Plus; Acetic acid, for HPLC, >=99.8%; AKOS000268789; ACIDUM ACETICUM [WHO-IP LATIN]; DB03166; UN 2789; Acetic acid, >=99.5%, FCC, FG; Acetic acid, natural, >=99.5%, FG; Acetic acid, ReagentPlus(R), >=99%; CAS-64-19-7; Acetic acid, USP, 99.5-100.5%; NCGC00255303-01; Acetic acid 1000 microg/mL in Methanol; Acetic acid, SAJ first grade, >=99.0%; DB-085748; Acetic acid 1000 microg/mL in Acetonitrile; Acetic acid, >=99.99% trace metals basis; Acetic acid, JIS special grade, >=99.7%; Acetic acid, purified by double-distillation; FT-0621735; FT-0621743; FT-0621764; FT-0661109; FT-0661110; Acetic acid, UV HPLC spectroscopic, 99.9%; EN300-18074; Acetic acid, Vetec(TM) reagent grade, >=99%; Bifido Selective Supplement B, for microbiology; C00033; D00010; ORLEX HC COMPONENT ACETIC ACID, GLACIAL; Q47512; VOSOL HC COMPONENT ACETIC ACID, GLACIAL; Acetic acid, glacial, electronic grade, 99.7%; TRIDESILON COMPONENT ACETIC ACID, GLACIAL; A834671; ACETASOL HC COMPONENT ACETIC ACID, GLACIAL; Acetic acid, >=99.7%, SAJ super special grade; ACETIC ACID, GLACIAL COMPONENT OF BOROFAIR; ACETIC ACID, GLACIAL COMPONENT OF ORLEX HC; ACETIC ACID, GLACIAL COMPONENT OF VOSOL HC; SR-01000944354; ACETIC ACID, GLACIAL COMPONENT OF TRIDESILON; SR-01000944354-1; ACETIC ACID, GLACIAL COMPONENT OF ACETASOL HC; Glacial acetic acid, meets USP testing specifications; Acetic acid, >=99.7%, suitable for amino acid analysis; Acetic acid, >=99.7%, for titration in non-aqueous medium; Acetic acid, for luminescence, BioUltra, >=99.5% (GC); Acetic acid, p.a., ACS reagent, reag. ISO, reag. Ph. Eur., 99.8%; Acetic acid, semiconductor grade MOS PURANAL(TM) (Honeywell 17926); Glacial acetic acid, United States Pharmacopeia (USP) Reference Standard; Acetic acid, puriss. p.a., ACS reagent, reag. ISO, reag. Ph. Eur., >=99.8%; Glacial Acetic Acid, Pharmaceutical Secondary Standard; Certified Reference Material; 158461-04-2; Acetic acid, puriss., meets analytical specification of Ph. Eur., BP, USP, FCC, 99.8-100.5%
CAS 64-19-7
PubChem CID 176
ChEMBL ID CHEMBL539
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Organic acids and derivat
      • Class: Carboxylic acids and deri
        • Subclass: Carboxylic acids
          • Direct Parent: Carboxylic acids

ClassyFire Version 1.0
PMID:27867422

NPs Species Source

Endophyte ID Endophyte Name Family Genus Taxonomy ID GenBank ID Closest GenBank ID Reference
Endophyte ID Endophyte Name Family Genus Taxonomy ID GenBank ID Closest GenBank ID Reference

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

Bioactivity Name Target ID Target Name Target Type Target Organism Target Organism ID Potency of Bioactivity Activity Type Value Unit Endophyte ID Endophyte Name
Bioactivity Name Target ID Target Name Target Type Target Organism Target Organism ID Potency of Bioactivity Activity Type Value Unit Endophyte ID Endophyte Name

NPs Physi-Chem Properties

Molecular Weight: 60.05 ALogp: -0.2
HBD: 1 HBA: 2
Rotatable Bonds: 0 Lipinski's rule of five: Accepted
Polar Surface Area: 37.3 Aromatic Rings: 0
Heavy Atoms: 4 QED Weighted: 0.441

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -5.218 MDCK Permeability: 0.00216227
Pgp-inhibitor: 0.001 Pgp-substrate: 0.173
Human Intestinal Absorption (HIA): 0.008 20% Bioavailability (F20%): 0.002
30% Bioavailability (F30%): 0.002

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.923 Plasma Protein Binding (PPB): 11.63%
Volume Distribution (VD): 0.323 Fu: 79.86%

ADMET: Metabolism

CYP1A2-inhibitor: 0.021 CYP1A2-substrate: 0.101
CYP2C19-inhibitor: 0.026 CYP2C19-substrate: 0.059
CYP2C9-inhibitor: 0.004 CYP2C9-substrate: 0.284
CYP2D6-inhibitor: 0.041 CYP2D6-substrate: 0.111
CYP3A4-inhibitor: 0.015 CYP3A4-substrate: 0.047

ADMET: Excretion

Clearance (CL): 1.609 Half-life (T1/2): 0.791

ADMET: Toxicity

hERG Blockers: 0.01 Human Hepatotoxicity (H-HT): 0.15
Drug-inuced Liver Injury (DILI): 0.218 AMES Toxicity: 0.02
Rat Oral Acute Toxicity: 0.037 Maximum Recommended Daily Dose: 0.013
Skin Sensitization: 0.311 Carcinogencity: 0.033
Eye Corrosion: 0.973 Eye Irritation: 0.942
Respiratory Toxicity: 0.039
*Note: the ADMET properties was calculated by ADMETlab 2.0. Reference: PMID: 33893803.

Similar Compounds*

Compounds similar to EMNPD with top10 similarity:

Similar NPs Similar Drugs
NPs ID NPs 2D Structure Similarity Score TTD ID Drug 2D Structure Similarity Score
ENC000061 0.500 D04CRL 1.000
ENC000288 0.462 D0G4JI 0.500
ENC000058 0.462 D0R9BG 0.462
ENC000008 0.455 D0Z4UY 0.417
ENC000149 0.400 D0C1PY 0.417
ENC000037 0.400 D02FLB 0.417
ENC000010 0.400 D09PUL 0.400
ENC000879 0.389 D08QGD 0.375
ENC000148 0.357 D0M8AB 0.357
ENC000022 0.357 D00ZOF 0.294
*Note: the compound similarity was calculated by RDKIT.