Basic information
- CAS
30544-47-9- Standard SMILES
O=C(OCCOCCO)c1ccccc1Nc1cccc(C(F)(F)F)c1- InChIKey
XILVEPYQJIOVNB-UHFFFAOYSA-N- Molecular formula
- C18H18F3NO4
- Average molar mass
- 369.3 g/mol
- Monoisotopic mass
- 369.11879254
Overview
2-[3-(trifluoromethyl)anilino]benzoic acid 2-(2-hydroxyethoxy)ethyl ester is a benzoate ester.
Names & identifiers
- Preferred name
- Etofenamate
- IUPAC
- 2-(2-hydroxyethoxy)ethyl 2-[3-(trifluoromethyl)anilino]benzoate
- English name
- Etofenamate
- Molecular formula
- C18H18F3NO4
- Molecular weight
- 369.33
Names & synonyms
ETOFENAMATE30544-47-92-(2-Hydroxyethoxy)ethyl 2-((3-(trifluoromethyl)phenyl)amino)benzoateEtofenamatoBay d 1107EtofenamatumTVX485WHR-5020DTXSID2045448TVX-485BAY-D-1107KZF0XM66JC
Show more names
esterEtofenamateEtofenamateReuMonTV-485RheumonCS-1431BayrogelEtofenate
BAYD-11072-(2-hydroxyethoxy)ethyl 2-{[3-(trifluoromethyl)phenyl]amino}benzoateBenzoic acid, 2-[[3-(trifluoromethyl)phenyl]amino]-, 2-(2-hydroxyethoxy)ethyl ester2-(2-Hydroxyethoxy)ethyl-N-(alpha,alpha,alpha-trifluoro-m-tolyl)anthranilateBenzoic acid, 2-((3-(trifluoromethyl)phenyl)amino)-, 2-(2-hydroxyethoxy)ethyl esterDTXCID0025448TraumonBAYRO
Database identifiers
- CAS
30544-47-9- PubChem CID
- 35375
- DTXSID
DTXSID2045448- ChEMBL
CHEMBL1451633- ChEBI
CHEBI:94731- UNII
- KZF0XM66JC
- EC Number
- 250-231-8
- Nikkaji
- J20.314I
Properties
Computed structural properties
- XLogP
- 4.7
- Topological polar surface area
- 67.8 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 8
- Rotatable bonds
- 9
- Heavy atoms
- 26
- Formal charge
- 0
- Complexity
- 433
Experimental & physicochemical properties
Drugs
Pharmaceuticals -> Listed in ZINC15
Pharmaceuticals
Pharmaceuticals -> Musculo-skeletal system -> Anti-inflammatory and antirheumatic products
Physicochemical properties
- Melting point
- 25 °C · 25°C
- Boiling point
- 1 · bp.001 130-135°
- Density
- 1.2866 · 1.2866 (estimate)
- refractive index
- 25 · nD25 1.564
- storage temp.
- 2 · Sealed in dry,2-8°C
- solubility
- Practically insoluble in water, miscible with ethanol (96 per cent) and with ethyl acetate.
- pka
- 14.32 · 14.32±0.10(Predicted)
- form
- Oil
- color
- Light yellow to yellow
- Stability
- Light Sensitive
- Major Application
- pharmaceutical (small molecule)
- InChI
- InChI=1S/C18H18F3NO4/c19-18(20,21)13-4-3-5-14(12-13)22-16-7-2-1-6-15(16)17(24)26-11-10-25-9-8-23/h1-7,12,22-23H,8-11H2
- InChIKey
- XILVEPYQJIOVNB-UHFFFAOYSA-N
- SMILES
- C(OCCOCCO)(=O)C1=CC=CC=C1NC1=CC=CC(C(F)(F)F)=C1
- FDA UNII
- 0 XM66JC · KZF0XM66JC
- ATC code
- 2 AA06 · M02AA06
- UNSPSC Code
- 41116107 · 41116107
- NACRES
- 24 · NA.24
- Symbol(GHS)
- 6 · GHS06,GHS09
- Signal word
- Danger
- Hazard statements
- 301 · H301-H410
- Precautionary statements
- 301 · P301+P330+P331+P310
- RIDADR
- 2810 · UN2810 - class 6.1 - PG 3 - EHS - Toxic, liquids, organic, n.o.s., HI: all
- WGK Germany
- 3 · WGK 3
- Storage Class
- 6.1 C · 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
- Hazard Classifications
- 3 OralAquatic · Acute Tox. 3 OralAquatic Acute 1Aquatic Chronic 1
- Toxicity
- 50 in · LD50 in male, female rats (mg/kg): 292, 470 orally; 140, 226 i.v.; 373, 397 i.p.; 643, 568 s.c. (Jacobi)
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Danger
H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral]
P264, P270, P273, P301+P316, P321, P330, P391, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 31 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Other Safety InformationIMAP assessments - Benzoic acid, 2-[[3-(trifluoromethyl)phenyl]amino]-, 2-(2-hydroxyethoxy)ethyl ester: Environment tier I assessment
Hazard Classes and CategoriesAcute Tox. 3 (100%)
Safety data
- wgk
- WGK 3
- ridadr
- UN2810 - class 6.1 - PG 3 - EHS - Toxic, liquids, organic, n.o.s., HI: all
- Toxicity
- LD50 in male, female rats (mg/kg): 292, 470 orally; 140, 226 i.v.; 373, 397 i.p.; 643, 568 s.c. (Jacobi)
- Signal word
- Danger
- Symbol(GHS)
- GHS06,GHS09
- Storage Class
- 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
- Hazard statements
- H301-H410
- Hazard Classifications
- Acute Tox. 3 OralAquatic Acute 1Aquatic Chronic 1
- Precautionary statements
- P301+P330+P331+P310
Chemistry & industry
Pharmacology
ATC Code
M02AA06
M - Musculo-skeletal system
QM - Musculo-skeletal system
Mechanism of ActionEtofenamate is a topical NSAID that reduces inflammation and pain by inhibiting the cyclooxygenase (COX) pathway and reducing prostaglandin synthesis (non-selective COX inhibition reported).
MeSH Pharmacological Classification
Anti-inflammatory agents that are non-steroidal in nature. In addition to anti-inflammatory actions, they have analgesic, antipyretic, and platelet-inhibitory actions. They act by blocking the synthesis of prostaglandins by inhibiting cyclooxygenase, which converts arachidonic acid to cyclic endoperoxides, precursors of prostaglandins. Inhibition of prostaglandin synthesis accounts for their analgesic, antipyretic, and platelet-inhibitory actions; other mechanisms may contribute to their anti-inflammatory effects.
Uses & manufacturing
UsesUse (kg; approx.) in Germany (2009): >500
Applications
UsesAs a histamine H1 -receptor antagonist, Etofenamate can be used as anti-inflammatory;cyclooxygenase inhibitor and medication used to alleviate joint and muscle pain.
Upstream & downstream products
Upstream raw materials
Suppliers100 total
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
湖北威德利化学试剂有限公司186-02735115 18062128043 · [email protected]
武汉英诺医药科技有限公司+86-027-59232304 15387063101 · [email protected]
成都超九八生物科技有限公司13348960310 13348960310 · [email protected]
艾吉析科技（上海）有限公司17717235263 · [email protected]
上海麦克林生化科技股份有限公司021-50706066 15221275939 · [email protected]
咸宁深蓝生物医药研发有限公司18171815831 · [email protected]
杭州品高化工有限公司0571-87658025 · [email protected]
普善实业（陕西）有限公司029-81310890 18165209495 · [email protected]
湖北科乐精细化工有限公司027-59101668 19945030958 · [email protected]
Dayang Chem (Hangzhou) Co.,Ltd.+86-0571-88938639 17705817739 · [email protected]
绍兴泓达医药科技有限公司18072995930 · [email protected]
浙江珲达生物科技有限公司0571-89903022 18679456698 · [email protected]
Syntechem Co.,Ltd[email protected]
上海波以尔化工有限公司[email protected]
安耐吉化学&3A（安徽泽升科技有限公司）021-58432009 400-005-6266 · [email protected]
欧利希（湖北）医药科技有限公司17316404525 17316404525 · [email protected]
InvivoChem中国13549236410 · [email protected]
MedBio脉铂医药021-69568360 18916172912 · [email protected]
上海相辉医药科技有限公司13761987713; 13761987713 · [email protected]
上海泰坦科技股份有限公司4006009262 13023226327 · [email protected]
MedChemexpress LLC021-58955995 · [email protected]
医恩医疗系统研发（上海）有限公司021-58958002 18930822973 · [email protected]
武汉丰泰威远科技有限公司+86-27-8746-5837 +86-18627785180 · [email protected]
Zhejiang J&C Biological Technology Co.,Limited+1-2135480471 · [email protected]
上海瀚香生物科技有限公司177-54423994 17754423994 · [email protected]
武汉丰泰威远科技有限公司027-87465837 19945049750 · [email protected]
ChemeGen 中国18818260767 · [email protected]
深圳菲斯生物科技有限公司0755-83725681-603
上海特伯化学科技有限公司+86-21-60341587 · [email protected]
AdooQ BioScience, LLC+1 (866) 930-6790 · [email protected]
上海遐瑞医药科技有限公司+86 21 61551611
深圳振强药物研发有限公司0755-66853366 13670046396 · [email protected]
南京生利德生物科技有限公司025-57798810 18652991625 · [email protected]
上海陶素生化科技有限公司021-33632979 · [email protected]
南京世洲生物科技有限公司13675144456 · [email protected]
上海毕得医药科技股份有限公司400-164-7117 18317119277 · [email protected]
天津普西唐生物医药科技有限公司010-60605840 · [email protected]
常州翔龙医药科技有限公司18915873328 18915873328 · [email protected]
南京恰风和医药科技有限公司025-57018978 18251899859 · [email protected]
南京百鑫德诺生物科技有限公司025-58849295 · [email protected]
上海技毅生物科技有限公司13621943973 · [email protected]
上海孚一生物科技有限公司+86 (21) 61124340
陕西缔都医药化工有限公司029-81024372 17792795018 · [email protected]
凯试（上海）科技有限公司021-50135380 · [email protected]
TargetMol中国（陶术生物）021-021-33632979 15002134094 · [email protected]
上海陶术生物科技股份有限公司+1-781-999-5354; +1-00000000000 · [email protected]
BOC Sciences16314854226; +8616314854226 · [email protected]
厦门志信化学有限公司+86-5922680277 +86-13806087780 · [email protected]
嘉兴市德亿化工有限公司0573-85866609 13325730825 · [email protected]
Additional notes
DefinitionChEBI: 2-[3-(trifluoromethyl)anilino]benzoic acid 2-(2-hydroxyethoxy)ethyl ester is a benzoate ester.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…