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IMPPAT Phytochemical information:
2-Ethylhexyl acrylate
Summary
Physicochemical
Drug-likeness
ADMET
Descriptors
Summary
IMPPAT Phytochemical identifier:
IMPHY016232
Phytochemical name:
2-Ethylhexyl acrylate
Synonymous chemical names:
2-ethylhexyl acrylate
External chemical identifiers:
CID:7636
,
ChEMBL:CHEMBL1574328
,
ChEBI:82465
,
FDASRS:HR49R9S6XG
,
SureChEMBL:SCHEMBL14869
,
MolPort-001-792-166
Chemical structure information
SMILES:
CCCCC(COC(=O)C=C)CC
InChI:
InChI=1S/C11H20O2/c1-4-7-8-10(5-2)9-13-11(12)6-3/h6,10H,3-5,7-9H2,1-2H3
InChIKey:
GOXQRTZXKQZDDN-UHFFFAOYSA-N
DeepSMILES:
CCCCCCOC=O)C=C)))))CC
Functional groups:
C=CC(=O)OC
Chemical classification
ClassyFire Kingdom:
Organic compounds
ClassyFire Superclass:
Organic acids and derivatives
ClassyFire Class:
Carboxylic acids and derivatives
ClassyFire Subclass:
Acrylic acids and derivatives
NP Classifier Biosynthetic pathway:
Fatty acids
NP Classifier Superclass:
Fatty esters
NP Classifier Class:
Wax monoesters
NP-Likeness score:
0.931
Chemical structure download
2D:
2D MOL
2D MOL2
2D SDF
3D:
3D MOL
3D MOL2
3D SDF
3D PDB
3D PDBQT
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