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Home> Hot Product Listed P   > Pregn-8-en-3-one,20-[(1R,2S,4R,6R)-2-[(2b,3b)-3,19-epoxy-2,3-dihydroxy-4,4-dimethyl-24-norchola-5,8-...
446-72-0 structure

Pregn-8-en-3-one,20-[(1R,2S,4R,6R)-2-[(2b,3b)-3,19-epoxy-2,3-dihydroxy-4,4-dimethyl-24-norchola-5,8-dien-23-yl]-1,7,7-trimethyl-3,8-dioxabicyclo[4.2.1]non-4-yl]-2-hydroxy-4,4-dimethyl-6-(sulfooxy)-,monosodium salt, (2b,5a,6a,20S)- (9CI)

Iupac Name:5,7-dihydroxy-3-(4-hydroxyphenyl)chromen-4-one
CAS No.:446-72-0
EINECS(EC#): 233-149-7
Molecular Weight:270.24
Molecular Formula: (isomer)
Names and Identifiers
Synonyms

CrellastatinE

Inchi
InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)11-7-20-13-6-10(17)5-12(18)14(13)15(11)19/h1-7,16-18H
InChkey
TZBJGXHYKVUXJN-UHFFFAOYSA-N
Canonical Smiles
C1=CC(=CC=C1C2=COC3=CC(=CC(=C3C2=O)O)O)O
Properties
Density
1.09
Melting Point
297-298℃
Boiling Point
434.7°C at 760 mmHg
Vapour
6E-13mmHg at 25°C
Refractive Index
1.732
HS Code
29329990
Safety and Handling
Risk Statements
R36/38
Safety Statements
S24/25
HazardClass
IRRITANT
Hazard Note
H302
Reach Info
MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 4

Skin irritation, Category 2

Eye irritation, Category 2

Specific target organ toxicity \u2013 single exposure, Category 3

Hazardous to the aquatic environment, short-term (Acute) - Category Acute 1

Hazardous to the aquatic environment, long-term (Chronic) - Category Chronic 1

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Warning

Hazard statement(s)

H302 Harmful if swallowed

H315 Causes skin irritation

H319 Causes serious eye irritation

H335 May cause respiratory irritation

H410 Very toxic to aquatic life with long lasting effects

Precautionary statement(s)
Prevention

P264 Wash ... thoroughly after handling.

P270 Do not eat, drink or smoke when using this product.

P280 Wear protective gloves/protective clothing/eye protection/face protection.

P261 Avoid breathing dust/fume/gas/mist/vapours/spray.

P271 Use only outdoors or in a well-ventilated area.

P273 Avoid release to the environment.

Response

P301+P312 IF SWALLOWED: Call a POISON CENTER/doctor/\u2026if you feel unwell.

P330 Rinse mouth.

P302+P352 IF ON SKIN: Wash with plenty of water/...

P321 Specific treatment (see ... on this label).

P332+P313 If skin irritation occurs: Get medical advice/attention.

P362+P364 Take off contaminated clothing and wash it before reuse.

P305+P351+P338 IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing.

P337+P313 If eye irritation persists: Get medical advice/attention.

P304+P340 IF INHALED: Remove person to fresh air and keep comfortable for breathing.

P312 Call a POISON CENTER/doctor/\u2026if you feel unwell.

P391 Collect spillage.

Storage

P403+P233 Store in a well-ventilated place. Keep container tightly closed.

P405 Store locked up.

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

Computational chemical data
  • Molecular Weight:270.24g/mol
  • Molecular Formula:
  • Compound Is Canonicalized:True
  • Exact Mass:270.053
  • Monoisotopic Mass:270.053
  • Complexity:411
  • Rotatable Bond Count:1
  • Hydrogen Bond Donor Count:3
  • Hydrogen Bond Acceptor Count:5
  • Topological Polar Surface Area:87A^2
  • Heavy Atom Count:20
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
  • CACTVS Substructure Key Fingerprint: AAADccBwOAAAAAAAAAAAAAAAAAAAAAAAAAAwYIAAAAAAAACBQAAAGgAACAAADASgmAIwBoAABgCI AqBSAAACCAAkIAAIiAEGCMgMJzaGNRqAcWAl4BUIuYeI7PzOIAAACAAIAABAAAAQABAAAAAAAAAA AA==
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