NPs Basic Information

Name
Ethyl Acetate
Molecular Formula C4H8O2
IUPAC Name*
ethyl acetate
SMILES
CCOC(=O)C
InChI
InChI=1S/C4H8O2/c1-3-6-4(2)5/h3H2,1-2H3
InChIKey
XEKOWRVHYACXOJ-UHFFFAOYSA-N
Synonyms
ETHYL ACETATE; 141-78-6; Ethyl ethanoate; Acetic acid ethyl ester; Acetoxyethane; Vinegar naphtha; Acetic ether; Ethyl acetic ester; Acetic acid, ethyl ester; Acetidin; Ethylacetate; Essigester; Acetic ester; EtOAc; Aethylacetat; Ethylacetat; 1-acetoxyethane; RCRA waste number U112; AcOEt; Ethylacetaat; Octan etylu; FEMA No. 2414; Etile (acetato di); Ethyle (acetate d'); Ethylazetat; ethyl-acetate; CHEBI:27750; Ethylester kyseliny octove; acetic acid ethyl; Ethyl ester of acetic acid; MFCD00009171; NSC 70930; Essigsaeureethylester; Ethyl acetate [NF]; acetic-acid-ethylester; Ethyl Acetate, HPLC; NSC-70930; CH3-CO-O-CH3; 76845O8NMZ; Ethyl acetate (NF); NCGC00091766-01; E1504; DSSTox_CID_2001; Ethyl acetate, ACS reagent; DSSTox_RID_76453; DSSTox_GSID_22001; Essigester [German]; Ethylacetaat [Dutch]; Aethylacetat [German]; Caswell No. 429; Octan etylu [Polish]; Ethyl acetate (natural); Acetate d'ethyle; Acetato de etilo; Acetate d'ethyle [French]; Acetato de etilo [Spanish]; Ethyl acetate, ACS reagent, >=99.5%; CAS-141-78-6; HSDB 83; Etile (acetato di) [Italian]; CCRIS 6036; Ethyle (acetate d') [French]; Ethylester kyseliny octove [Czech]; EINECS 205-500-4; UN1173; CH3COOC2H5; RCRA waste no. U112; EPA Pesticide Chemical Code 044003; ethylaceate; ethylactate; ethylacteate; Etylacetate; acet-ethylester; ehtyl acetate; ethanol acetate; ethly acetate; ethyl acteate; ethyl_acetate; ehyl acetate; ethl acetate; ethy acetate; ethyl aceate; ethyl actate; etyl acetate; UNII-76845O8NMZ; Acetyl ester; acet-eth-ester; AI3-00404; 1-ethyl acetate; 2~ethyl acetate; acetic ethyl ester; Etile(acetato di); Nat.Ethyl Acetate; Et-OAc; Ethyle(acetate d'); acetic acid ethylester; Ethyl Acetate Natural; CH3CO2Et; Ethyl acetate HPLC grade; Ethyl acetate, for HPLC; Ethyl acetate, 99.9%; Ethyl acetate, ACS grade; CH3CO2CH2CH3; Epitope ID:116868; EC 205-500-4; ETHYL ACETATE [II]; ETHYL ACETATE [MI]; Ethyl acetate, HPLC Grade; CH3CO2C2H5; ETHYL ACETATE [FCC]; ETHYL ACETATE [FHFI]; ETHYL ACETATE [HSDB]; ETHYL ACETATE [INCI]; ETHYL ACETATE 100ML; Ethyl acetate, >=99.5%; WLN: 2OV1; CHEMBL14152; ACETIC ACID,ETHYL ESTER; ETHYL ACETATE [MART.]; Ethyl acetate, AR, >=99%; Ethyl acetate, LR, >=99%; ETHYL ACETATE [USP-RS]; ETHYL ACETATE [WHO-DD]; DTXSID1022001; Ethyl Acetate Reagent Grade ACS; 2-Oxo-2-ethoxyethylidyne radical; Ethyl acetate, analytical standard; Ethyl acetate, Environmental Grade; ZINC895412; Ethyl acetate, anhydrous, 99.8%; NSC70930; Ethyl acetate, 99.9% low benzene; Tox21_111166; Tox21_202512; BDBM50128823; c0036; ETHYL ACETATE [EP MONOGRAPH]; STL282717; Ethyl acetate, >=99%, FCC, FG; Ethyl acetate, HPLC grade, 99.8%; AKOS000121947; Ethyl acetate, Spectrophotometric Grade; UN 1173; Ethyl acetate, for HPLC, >=99.5%; Ethyl acetate, for HPLC, >=99.7%; Ethyl acetate, for HPLC, >=99.8%; Ethyl acetate, PRA grade, >=99.5%; NCGC00260061-01; Ethyl acetate, biotech. grade, >=99.8%; Ethyl acetate, ReagentPlus(R), >=99.5%; Ethyl acetate, ReagentPlus(R), >=99.8%; Ethyl acetate, tested according to Ph.Eur.; A0030; Ethyl acetate 100 microg/mL in Acetonitrile; Ethyl acetate, natural, >=99%, FCC, FG; Ethyl acetate, SAJ first grade, >=99.0%; FT-0621744; FT-0693343; Q0040; EN300-31487; Ethyl acetate [UN1173] [Flammable liquid]; Ethyl acetate, for HPLC, >=99.8% (GC); Ethyl acetate, JIS special grade, >=99.5%; J3.639.860D; C00849; D02319; Ethyl acetate, capillary GC grade, >=99.5%; A807811; Q407153; Ethyl acetate, Laboratory Reagent, >=99.0% (GC); Ethyl acetate, UV-IR min. 99.8%, isocratic grade; J-007556; J-521240; F0001-0489; Ethyl acetate, puriss. p.a., ACS reagent, >=99.5% (GC); Ethyl acetate, United States Pharmacopeia (USP) Reference Standard; Ethylacetate, pure, meets the analytical specifications of Ph. Eur.; Ethyl Acetate, Pharmaceutical Secondary Standard; Certified Reference Material; Ethyl acetate, puriss. p.a., ACS reagent, reag. ISO, reag. Ph. Eur., >=99.5% (GC); Ethyl acetate, puriss. p.a., free of higher boiling impurities, >=99.9% (GC); Ethyl acetate, puriss., meets analytical specification of Ph. Eur., BP, NF, >=99.5% (GC)
CAS 141-78-6
PubChem CID 8857
ChEMBL ID CHEMBL14152
*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 acid derivativ
          • Direct Parent: Carboxylic acid esters

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: 88.11 ALogp: 0.7
HBD: 0 HBA: 2
Rotatable Bonds: 2 Lipinski's rule of five: Accepted
Polar Surface Area: 26.3 Aromatic Rings: 0
Heavy Atoms: 6 QED Weighted: 0.446

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.206 MDCK Permeability: 0.00007070
Pgp-inhibitor: 0 Pgp-substrate: 0.001
Human Intestinal Absorption (HIA): 0.003 20% Bioavailability (F20%): 0.088
30% Bioavailability (F30%): 0.912

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.997 Plasma Protein Binding (PPB): 14.88%
Volume Distribution (VD): 0.923 Fu: 86.20%

ADMET: Metabolism

CYP1A2-inhibitor: 0.85 CYP1A2-substrate: 0.306
CYP2C19-inhibitor: 0.145 CYP2C19-substrate: 0.751
CYP2C9-inhibitor: 0.019 CYP2C9-substrate: 0.173
CYP2D6-inhibitor: 0.02 CYP2D6-substrate: 0.34
CYP3A4-inhibitor: 0.01 CYP3A4-substrate: 0.297

ADMET: Excretion

Clearance (CL): 7.19 Half-life (T1/2): 0.822

ADMET: Toxicity

hERG Blockers: 0.014 Human Hepatotoxicity (H-HT): 0.021
Drug-inuced Liver Injury (DILI): 0.293 AMES Toxicity: 0.034
Rat Oral Acute Toxicity: 0.026 Maximum Recommended Daily Dose: 0.016
Skin Sensitization: 0.262 Carcinogencity: 0.215
Eye Corrosion: 0.973 Eye Irritation: 0.99
Respiratory Toxicity: 0.038
*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
ENC000410 0.522 D0ZK8H 0.400
ENC000602 0.500 D0Q9HF 0.379
ENC000224 0.500 D02CKX 0.306
ENC000416 0.462 D04CRL 0.278
ENC001556 0.462 D0FM2P 0.276
ENC000246 0.458 D04MWJ 0.273
ENC000186 0.458 D0Q8ZX 0.263
ENC000226 0.440 D0Z4UY 0.263
ENC000415 0.440 D0C1PY 0.263
ENC000377 0.435 D0Q6DX 0.256
*Note: the compound similarity was calculated by RDKIT.