Basic information
- CAS
125-13-3- Standard SMILES
O=C1Nc2ccccc2C1(c1ccc(O)cc1)c1ccc(O)cc1- InChIKey
SJDACOMXKWHBOW-UHFFFAOYSA-N- Molecular formula
- C20H15NO3
- Average molar mass
- 317.3 g/mol
- Monoisotopic mass
- 317.10519334
Overview
Oxyphenisatine is a member of indoles.
Names & identifiers
- Preferred name
- Oxyphenisatin
- IUPAC
- 3,3-bis(4-hydroxyphenyl)-1H-indol-2-one
- English name
- 3,3-Bis(p-hydroxyphenyl)oxindole
- Molecular formula
- C20H15NO3
- Molecular weight
- 317.34
Names & synonyms
OxyphenisatineOxyphenisatin125-13-33,3-Bis(p-hydroxyphenyl)oxindolePhenolisatinDihydroxyphenoloxindol4,4'-DihydroxydiphenylisatinOxifenisatina3,3-Bis(4-hydroxyphenyl)oxindole3,3-Bis(p-hydroxyphenyl)-2-indolinoneOxyphenisatinum1,3-Dihydro-3,3-bis(4-hydroxyphenyl)-2H-indol-2-one
Show more names
isolaxlavemarecolonhoscolaxneodrastnormalaxveripaquepropellax
DTXSID50445283BT0VQG2GQNSC-59814DTXCID3024528RefChem:169069phenlaxinum (for the acetate)3,3-bis(4-hydroxyphenyl)-2,3-dihydro-1H-indol-2-oneacetphenolisatinum (for the acetate)
Database identifiers
- CAS
125-13-3- PubChem CID
- 31315
- DTXSID
DTXSID5044528- ChEMBL
CHEMBL245807
Properties
Computed structural properties
- XLogP
- 3.2
- Topological polar surface area
- 69.6 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 2
- Heavy atoms
- 24
- Formal charge
- 0
- Complexity
- 442
Experimental & physicochemical properties
DrugsPharmaceuticals -> Listed in ZINC15
Endocrine DisruptorsPotential endocrine disrupting compound
Collision Cross Section186.1 Ų [M+Na]+ [CCS Type: DT; Buffer gas: N2; Ionization: ESI+; Dataset: TOXCAST; Source Identifier: DTXSID5044528]
Physicochemical properties
- Melting point
- 260 · 260-261 °C
- Boiling point
- 562.9 · 562.9±50.0 °C(Predicted)
- Density
- 1.352 · 1.352±0.06 g/cm3(Predicted)
- storage temp.
- -20 °C · Store at -20°C
- solubility
- 28 mg/mL · DMSO : ≥ 28 mg/mL (88.23 mM)
- form
- Solid
- pka
- 9.42 · 9.42±0.30(Predicted)
- color
- White to off-white
- FDA UNII
- 3 BT0VQG2GQ · 3BT0VQG2GQ
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, P301+P316, P321, P330, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 39 reports by companies from 1 notifications to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesAcute Tox. 3 (100%)
Toxicology
Drug Induced Liver Injury
Drug Induced Liver Injury Rank (DILIrank 2.0)
Oxyphenisatin
vMost-DILI-concern
8
Withdrawn
DOI:10.1016/j.drudis.2016.02.015
Safety data
- Signal word
- Danger
- Symbol(GHS)
- GHS06
- Hazard statements
- H301
- Precautionary statements
- P264-P270-P301+P310-P321-P330-P405-P501
Chemistry & industry
Pharmacology
ATC Code
A - Alimentary tract and metabolism
QA - Alimentary tract and metabolism
MeSH Pharmacological ClassificationAgents that are used to stimulate evacuation of the bowels.
Applications
UsesOxyphenisatine is a diphenolic laxative and it’s prodrug Oxyphenisatine acetate inhibits the growth of the breast cancer cell lines MCF7, T47D, HS578T, and MDA-MB-468 by inducing multifaceted cell starvation response, which ultimately induces programmed cell death.
Upstream & downstream products
Upstream raw materials
Suppliers46 total
南京世洲生物科技有限公司025-85560043 15850508050 · [email protected]
郑州阿尔法化工有限公司+86-18530059196 · [email protected]
杭州鸿喜生物医药科技有限公司18989489206 · [email protected]
Career Henan Chemica Co+86-0371-86658258 +86-13203830695 · [email protected]
杭州摩库生物医药科技有限公司+86-057181025280; +8617767106207 · [email protected]
United Life Science020-82099279 18988968278 · [email protected]
Related reactions
1 records
Compound notes
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