Benzoic acid,4-etoxy-,ethyl ester

  • GreenMolBD CID : 3145
  • Molecular Formula : C11H14O3
  • Molecular Weight : 194.23
  • Exact Molecular Mass : 194.094
  • IUPAC Name : ethyl 4-ethoxybenzoate
  • InChI : InChI=1S/C11H14O3/c1-3-13-10-7-5-9(6-8-10)11(12)14-4-2/h5-8H,3-4H2,1-2H3
  • InChI Key : HRAQMGWTPNOILP-UHFFFAOYSA-N
  • Canonical SMILES : CCOC1=CC=C(C=C1)C(=O)OCC
  • Isomeric SMILES : CCOc1ccc(cc1)C(=O)OCC
  • Cross Reference  Pubchem

1. Classification

1.1. Description

This compound belongs to the class of organic compounds known as benzoic acid esters. These are ester derivatives of benzoic acid.

1.2. Taxonomy Tree

1.3. Alternative Parent

Phenoxy compounds; Phenol ethers; Benzoyl derivatives; Alkyl aryl ethers; Carboxylic acid esters; Monocarboxylic acids and derivatives; Organic oxides; Hydrocarbon derivatives;

1.4. Molecular Framework

Aromatic homomonocyclic compounds

1.5. Substituents

Benzoate ester; Phenoxy compound; Phenol ether; Benzoyl; Alkyl aryl ether; Carboxylic acid ester; Monocarboxylic acid or derivatives; Ether; Carboxylic acid derivative; Organic oxygen compound; Organic oxide; Hydrocarbon derivative; Organooxygen compound; Aromatic homomonocyclic compound

2. Physical Properties

SlogP TPSA HBD HBA nHA nRB nAA nAB SMR vdw_vol vdw_area Density
2.262 35.53 0 3 14 5 6 6 5.35675 273.517 220.083 0.710119

3. Quantum Information

Heat of Formation Dipole Moment Electronegativity Homo Lumo Hardness
-113.614095 1.96 -4.805 -9.30504 -0.30548 4.5

4. Compound Reactivity

DLP nRFG nLMR
1 1 1

5. Topkat Properties

WOE Prediction Ames Prediction DTP Prediction Rat Oral LD50 (g/kg body weight) Rat Inhalational LC50 (mg/m3/h) Chronic LOAEL (g/kg body weight) Skin Irritancy Skin Sensitization Ocular Irritancy Aerobic Biodegradability Prediction Fathead Minnow LC50 (g/l) Daphnia EC50 (mg/l)
Carcinogen Non-Mutagen Toxic 3.12545 9055.86 0.0626722 None Strong None Degradable 0.0137527 1.85879

6. Drug-Likeliness Test

Lipinski's rule of five Jorgensen's rule of three Goshe filter Veber filter PAINS1 PAINS2 PAINS3
Yes Yes Yes Yes Yes Yes Yes

7. Synonyms

Name
Ethyl 4-ethoxybenzoate
23676-09-7
Benzoic acid, 4-ethoxy-, ethyl ester
4-Ethoxybenzoic Acid Ethyl Ester
4-Ethoxy ethylbenzoate
HRAQMGWTPNOILP-UHFFFAOYSA-N
SBB063746
Benzoic acid, p-ethoxy-, ethyl ester
AK115342
W-107387
EINECS 245-818-0
Ethyl4-etoxybenzoate
4-ethoxyethylbenzoate
PEEB
NSC 405367
Ethyl p-ethoxybenzoate
ethyl-4-ethoxybenzoate
p-ethoxy ethyl benzoate
Ethyl-p-Ethoxy Benzoate
AI3-20315
Ethyl para-ethoxybenzoate
AC1L3JJO
ACMC-209g4u
para-Ethyl-Ethoxy Benzoate
SCHEMBL76052
KSC493K6T
Jsp004739
DTXSID6073443
CTK3J3569
4-ethoxy-benzoic acid ethyl ester
MolPort-002-461-936
Ethyl 4-ethoxybenzoate, AldrichCPR
KS-00000J4Q
ZINC1598332
ANW-25180
MFCD00009116
NSC405367
AKOS008948320
CHM0078233
NSC-405367
TRA0022181
VZ32141
ACM23676097
AC-19626
AJ-27901
CC-28002
CJ-05660
CJ-25659
OR003681
P235
SC-62321
AX8019562
DB-046217
KB-191289
RT-001546
E0524
FT-0618383
ST24030607
ST45026848
C-08695
I01-2789
InChI=1/C11H14O3/c1-3-13-10-7-5-9(6-8-10)11(12)14-4-2/h5-8H,3-4H2,1-2H
Benzoic acid,4-etoxy-,ethyl ester
Ethyl ester-4-ethoxy-benzoic acid
DS-4087
BG01510585
Benzoic acid, 4-ethoxy-,ethyl ester

8. Compound in Different Plants

Compound Name Plant Name Compound in Plant Parts Ref
Benzoic acid,4-etoxy-,ethyl ester
Echinochloa cruss-galli Root 4
Lippia nodiflora (L.) Aerial 4

9. Targets

ID Target Name Gene Symbol Organism Protein Crystal Complex Activity Values Reference
Potency (nM) Ki (nM) IC50 (nM) Kd (nM) EC50 (nM) kon (M-1-s-1) koff (s-1) Biological Assay DOI Article PMID PubChem AID

10. Chemical Vendors

SID Source Name Source URL Source Detail Registry ID Source Record URL
223537072A&J Pharmtech CO., LTD.Source URLSource DetailAJ-27901Source Record URL
223491014A&J Pharmtech CO., LTD.Source URLSource DetailCJ-05660Source Record URL
223511013A&J Pharmtech CO., LTD.Source URLSource DetailCJ-25659Source Record URL
90406291MolPortSource URLSource DetailMolPort-002-461-936Source Record URL
3566367381717 CheMall CorporationSource URLSource DetailBG01510585Source Record URL
3588220451717 CheMall CorporationSource URLSource DetailBG03573703Source Record URL
3628156451717 CheMall CorporationSource URLSource DetailBG04499473Source Record URL
3605128071717 CheMall CorporationSource URLSource DetailBG07354095Source Record URL
340536248Acorn PharmaTech Product ListSource URLSource DetailACN-050325Source Record URL
202560364Debye Scientific Co., LtdSource URLSource DetailDB-046217Source Record URL
275921799BePharm Ltd.Source URLSource DetailB19562Source Record URL
374163683AA BLOCKSSource URLSource DetailAA002O1VSource Record URL
355205189Key Organics/BIONETSource URLSource DetailDS-4087Source Record URL
126628789ChemMolSource URLSource Detail30107354Source Record URL
241042917ChemMolSource URLSource Detail99052021Source Record URL
312641969BiocoreSource URLSource DetailBIE038637Source Record URL
374044562Combi-BlocksSource URLSource DetailQB-7185Source Record URL
346709016LabNetwork, a WuXi AppTec CompanySource URLSource DetailLN00227322Source Record URL
160792681AnwardSource URLSource DetailANW-25180Source Record URL
321921512AcadechemSource URLSource DetailACDS-041915Source Record URL
97301735Jamson Pharmachem TechnologySource URLSource DetailJsp004739Source Record URL
249850380SyntreeSource URLSource DetailST24030607Source Record URL
92717614Hangzhou APIChem TechnologySource URLSource DetailAC-19626Source Record URL
316963119ParchemSource URLSource Detail14665Source Record URL
316971098ParchemSource URLSource Detail36589Source Record URL
162761887ChemTikSource URLSource DetailCTK3J3569Source Record URL
143437207TimTecSource URLSource DetailSBB063746Source Record URL
144021253TimTecSource URLSource DetailST45026848Source Record URL
318355303CambridgeChemSource URLSource DetailB19562Source Record URL
180673917Chembase.cnSource URLSource Detail288386Source Record URL
252368701AHH Chemical co.,ltdSource URLSource DetailMT-12342Source Record URL
292809086Aurora Fine Chemicals LLCSource URLSource DetailA00.149.698Source Record URL
145259583AKos Consulting & SolutionsSource URLSource DetailAKOS008948320Source Record URL
255440425OXCHEM CORPORATIONSource URLSource DetailAX8019562Source Record URL
318300036Chem-Space.com DatabaseSource URLSource DetailCSC000170315Source Record URL
104401505ABI ChemSource URLSource DetailAC1L3JJOSource Record URL
342444400Wubei-BiochemSource URLSource DetailWB036984SUSource Record URL
252039571Bide Pharmatech Ltd.Source URLSource DetailBD19562Source Record URL
87569771TCI (Tokyo Chemical Industry)Source URLSource DetailE0524Source Record URL
251890043labseekerSource URLSource DetailSC-62321Source Record URL
322072266Pi ChemicalsSource URLSource DetailPI-13208Source Record URL
346425801King ScientificSource URLSource DetailKS-00000J4QSource Record URL
163809616King ScientificSource URLSource DetailKSC493K6TSource Record URL
255380932BiosynthSource URLSource DetailW-107387Source Record URL
348919275Chemieliva Pharmaceutical Co., LtdSource URLSource DetailPBCM0437426Source Record URL
162289999AchemicaSource URLSource DetailACMC-209g4uSource Record URL
206256454Vesino Industrial Co., LtdSource URLSource DetailVZ32141Source Record URL
250215889Founder PharmaSource URLSource DetailFD31794Source Record URL
316395961abcr GmbHSource URLSource DetailAB116529Source Record URL
204373532TractusSource URLSource DetailRT-001546Source Record URL
252269553TractusSource URLSource DetailTRA0022181Source Record URL
172844059Nanjing KaimuboSource URLSource DetailKB-191289Source Record URL
3154252ChemExper Chemical DirectorySource URLSource DetailHg\L@@STfVU}YUjB@j@@@Source Record URL
207199151Angene ChemicalSource URLSource DetailAGN-PC-0JLYIQSource Record URL
329821481Sigma-AldrichSource URLSource DetailPH015382_ALDRICHSource Record URL
254754387Achemo Scientific LimitedSource URLSource DetailAC-15332Source Record URL
162183298AK Scientific, Inc. (AKSCI)Source URLSource DetailP235Source Record URL
252418294MolepediaSource URLSource DetailM90181237PSource Record URL
347798438Alfa ChemistrySource URLSource Detail23676-09-7Source Record URL
57334711NovoSeekSource URLSource Detail90232Source Record URL
256220564ZINCSource URLSource DetailZINC1598332Source Record URL
164803526Finetech Industry LimitedSource URLSource DetailFT-0618383Source Record URL
85172602ISpharmSource URLSource DetailI01-2789Source Record URL