Basic information
- CAS
104486-98-8- Standard SMILES
O=C1c2c(O)cc(O)cc2OC(c2ccc(O)cc2)C1O- InChIKey
PADQINQHPQKXNL-UHFFFAOYSA-N- Molecular formula
- C15H12O6
- Average molar mass
- 288.25 g/mol
- Monoisotopic mass
- 288.0633881
Overview
Aromadedrin has been reported in Excoecaria acerifolia, Crocus chrysanthus, and other organisms with data available.
Names & identifiers
- Preferred name
- 3,5,7-Trihydroxy-2-(4-Hydroxyphenyl)Chroman-4-One
- IUPAC
- 3,5,7-trihydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one
- English name
- 3,5,7,4'-Tetrahydroxyflavanone
- Molecular weight
- 0
Names & synonyms
3,5,7-trihydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one3,5,7-trihydroxy-2-(4-hydroxyphenyl)chroman-4-oneRefChem:1065862724434-08-63,5,7,4''-TETRAHYDROXYFLAVANONE104486-98-8(+)-Aromadendrol5150-32-3KAEMPFEROL_met008SCHEMBL39319CHEMBL398847orb1989727
Show more names
Dihydrokaemferol4',5,7-Trihydroxy-2,3-dihydroflavonol2,3-Dihydro-3,5,7-trihydroxy-2-(4-hydroxyphenyl)-4H-1-benzopyran-4-one
SCHEMBL29454736DTXSID50274279PADQINQHPQKXNL-UHFFFAOYSA-NNSC3274324H-1-Benzopyran-4-one, 2,3-dihydro-3,5,7-trihydroxy-2-(4-hydroxyphenyl)-AKOS032948350AT25341NSC-327432
Database identifiers
- CAS
104486-98-8、5150-32-3、724434-08-6- PubChem CID
- 662
- DTXSID
DTXSID50274279- ChEMBL
CHEMBL398847- EC Number
- 803-858-1、898-086-5
- Nikkaji
Properties
Computed structural properties
- XLogP
- 1.8
- Topological polar surface area
- 107 Ų
- Hydrogen bond donors
- 4
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 1
- Heavy atoms
- 21
- Formal charge
- 0
- Complexity
- 392
Experimental & physicochemical properties
Collision Cross Section158.02 Ų [M+H]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]
Physicochemical properties
- Symbol(GHS)
- 9 · GHS09
- Signal word
- Warning
- Hazard statements
- 410 · H410
- Precautionary statements
- 273 · P273-P391-P501
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
Warning
H400 (100%): Very toxic to aquatic life [Warning Hazardous to the aquatic environment, acute hazard]
P273, P391, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 38 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Not Classified
Hazard information
Hazard Classes and Categories
Aquatic Acute 1 (100%)
Not Classified
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS09
- Hazard statements
- H410
- Precautionary statements
- P273-P391-P501
Chemistry & industry
Suppliers6 total
成都健腾生物技术有限公司028-85159085 18080455027 · [email protected]
武汉众志诚生物技术有限公司13628624121 13628604890 · [email protected]
上海源叶生物科技有限公司18916372613 · [email protected]
成都标样生物科技有限公司028-81700200 13308200041 · [email protected]
上海一飞生物科技有限公司021-65675885 18964387627 · [email protected]
TargetMol中国（陶术生物）15002134094 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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