2,4-Pentadienoic acid,5-phenyl-,(2S,3aR,3bS,3cS,4aR,5S,5aS,8aR,8bR,9R,10R,10aS)-3a,3b,3c,4a,5,5a,8a,9,10,10a-decahydro-5,5a-dihydroxy-4a-(hydroxymethyl)-7,9-dimethyl-10a-(1-methylethenyl)-6-oxo-2-phenyl-6H-2,8b-epoxyoxireno[6,7]azuleno[5,4-e]-1,3-benzodio

毒理性

CHEMICAL IDENTIFICATION

RTECS NUMBER :

HB5425500

CHEMICAL NAME :

Daphnetoxin, 12-((1-oxo-5-phenyl-2,4-pentadienyl)oxy)-, (12-beta(E,E))-

CAS REGISTRY NUMBER :

34807-41-5

LAST UPDATED :

199612

DATA ITEMS CITED :

9

MOLECULAR FORMULA :

C38-H38-O10

MOLECULAR WEIGHT :

654.76

HEALTH HAZARD DATA

ACUTE TOXICITY DATA

TYPE OF TEST :

TDLo - Lowest published toxic dose

ROUTE OF EXPOSURE :

Administration onto the skin

SPECIES OBSERVED :

Rodent - mouse

DOSE/DURATION :

3560 ug/kg/20W-I

TOXIC EFFECTS :

Tumorigenic - neoplastic by RTECS criteria Skin and Appendages - primary irritation (after topical exposure) Biochemical - Enzyme inhibition, induction, or change in blood or tissue levels - other Enzymes

TYPE OF TEST :

TD - Toxic dose (other than lowest)

ROUTE OF EXPOSURE :

Administration onto the skin

SPECIES OBSERVED :

Rodent - mouse

DOSE/DURATION :

18 mg/kg/20W-I

TOXIC EFFECTS :

Tumorigenic - neoplastic by RTECS criteria Skin and Appendages - primary irritation (after topical exposure) Biochemical - Enzyme inhibition, induction, or change in blood or tissue levels - other Enzymes

TYPE OF TEST :

Unscheduled DNA synthesis

MUTATION DATA

TEST SYSTEM :

Rodent - mouse

DOSE/DURATION :

340 nmol/kg

REFERENCE :

CNREA8 Cancer Research. (Public Ledger Building, Suit 816, 6th & Chestnut Sts., Philadelphia, PA 19106) V.1- 1941- Volume(issue)/page/year: 43,4126,1983 *** REVIEWS *** TOXICOLOGY REVIEW BLFSBY Basic Life Sciences. (Plenum Pub. Corp., 223 Spring St., New York, NY 10003) V.1- 1973- Volume(issue)/page/year: 24,253,1983

毒理学数据：

1、 致肿瘤性：小鼠皮肤TDLo：3560μg/kg/20W-I

小鼠皮肤TD：18mg/kg/20W-I

2、 致突变性：酵母菌基因变换和有丝分裂重组实验：20mg/L

小鼠纤维原细胞形态学变化实验：100μg/L

小鼠细胞形态学变化实验：16nmol/L

小鼠细胞DNA损害实验：100nmol/L

小鼠皮肤非程序性DNA合成实验：340nmol/kg

小鼠皮肤DNA抑制实验：340nmol/kg

MSDS

SECTION 1: Identification of the substance/mixture and of the company/undertaking
Product identifiers
Product name: Mezerein
REACH No.: A registration number is not available for this substance as the substance
or its uses are exempted from registration, the annual tonnage does not
require a registration or the registration is envisaged for a later
registration deadline.
CAS-No.: 34807-41-5
Relevant identified uses of the substance or mixture and uses advised against
Identified uses: Laboratory chemicals, Manufacture of substances


SECTION 2: Hazards identification
Classification of the substance or mixture
Classification according to Regulation (EC) No 1272/2008
Skin irritation (Category 2), H315
Skin sensitisation (Category 1), H317
For the full text of the H-Statements mentioned in this Section, see Section 16.
Classification according to EU Directives 67/548/EEC or 1999/45/EC
Xi IrritantR38
For the full text of the R-phrases mentioned in this Section, see Section 16.
Label elements
Labelling according Regulation (EC) No 1272/2008
Pictogram
Signal wordWarning
Hazard statement(s)
H315Causes skin irritation.
H317May cause an allergic skin reaction.
Precautionary statement(s)
P280Wear protective gloves.
Supplemental Hazardnone
Statements
Other hazards - none
SECTION 3: Composition/information on ingredients
Substances
: 12β-[(E,E)-5-Phenyl-2,4-pentadienoyloxy]daphnetoxin
Synonyms
Formula: C38H38O10
Molecular Weight: 654,7 g/mol
CAS-No.: 34807-41-5
Hazardous ingredients according to Regulation (EC) No 1272/2008
ComponentClassificationConcentration
Mezerein
Skin Irrit. 2; Skin Sens. 1;-
H315, H317
Hazardous ingredients according to Directive 1999/45/EC
ComponentClassificationConcentration
Mezerein
Xi, R38-
For the full text of the H-Statements and R-Phrases mentioned in this Section, see Section 16
SECTION 4: First aid measures
Description of first aid measures
General advice
Consult a physician. Show this safety data sheet to the doctor in attendance.
If inhaled
If breathed in, move person into fresh air. If not breathing, give artificial respiration. Consult a physician.
In case of skin contact
Wash off with soap and plenty of water. Consult a physician.
In case of eye contact
Flush eyes with water as a precaution.
If swallowed
Never give anything by mouth to an unconscious person. Rinse mouth with water. Consult a physician.
Most important symptoms and effects, both acute and delayed
The most important known symptoms and effects are described in the labelling (see section 2.2) and/or in
section 11
Indication of any immediate medical attention and special treatment needed
no data available
SECTION 5: Firefighting measures
Extinguishing media
Suitable extinguishing media
Use water spray, alcohol-resistant foam, dry chemical or carbon dioxide.
Special hazards arising from the substance or mixture
Carbon oxides
Advice for firefighters
Wear self contained breathing apparatus for fire fighting if necessary.
Further information
no data available
SECTION 6: Accidental release measures
Personal precautions, protective equipment and emergency procedures
Use personal protective equipment. Avoid dust formation. Avoid breathing vapours, mist or gas. Ensure
adequate ventilation. Avoid breathing dust.
For personal protection see section 8.
Environmental precautions
Do not let product enter drains.
Methods and materials for containment and cleaning up
Pick up and arrange disposal without creating dust. Sweep up and shovel. Keep in suitable, closed
containers for disposal.
Reference to other sections
For disposal see section 13.
SECTION 7: Handling and storage
Precautions for safe handling
Avoid contact with skin and eyes. Avoid formation of dust and aerosols.
Provide appropriate exhaust ventilation at places where dust is formed.Normal measures for preventive fire
protection.
For precautions see section 2.2.
Conditions for safe storage, including any incompatibilities
Store in cool place. Keep container tightly closed in a dry and well-ventilated place.
Recommended storage temperature: -20 °C
Specific end use(s)
A part from the uses mentioned in section 1.2 no other specific uses are stipulated
SECTION 8: Exposure controls/personal protection
Control parameters
Components with workplace control parameters
Exposure controls
Appropriate engineering controls
Handle in accordance with good industrial hygiene and safety practice. Wash hands before breaks and
at the end of workday.
Personal protective equipment
Eye/face protection
Face shield and safety glasses Use equipment for eye protection tested and approved under
appropriate government standards such as NIOSH (US) or EN 166(EU).
Skin protection
Handle with gloves. Gloves must be inspected prior to use. Use proper glove removal technique
(without touching glove's outer surface) to avoid skin contact with this product. Dispose of
contaminated gloves after use in accordance with applicable laws and good laboratory practices.
Wash and dry hands.
The selected protective gloves have to satisfy the specifications of EU Directive 89/686/EEC and
the standard EN 374 derived from it.
Body Protection
Complete suit protecting against chemicals, The type of protective equipment must be selected
according to the concentration and amount of the dangerous substance at the specific workplace.
Respiratory protection
For nuisance exposures use type P95 (US) or type P1 (EU EN 143) particle respirator.For higher
level protection use type OV/AG/P99 (US) or type ABEK-P2 (EU EN 143) respirator cartridges.
Use respirators and components tested and approved under appropriate government standards
such as NIOSH (US) or CEN (EU).
Control of environmental exposure
Do not let product enter drains.
SECTION 9: Physical and chemical properties
Information on basic physical and chemical properties
a) AppearanceForm: solid
Colour: colourless
b) Odourno data available
c) Odour Thresholdno data available
d) pHno data available
e) Melting point/freezingno data available
point
f) Initial boiling point and no data available
boiling range
g) Flash pointno data available
h) Evapouration rateno data available
i) Flammability (solid, gas) no data available
j) Upper/lowerno data available
flammability or
explosive limits
k) Vapour pressureno data available
l) Vapour densityno data available
m) Relative densityno data available
n) Water solubilityno data available
o) Partition coefficient: n- no data available
octanol/water
p) Auto-ignitionno data available
temperature
q) Decompositionno data available
temperature
r) Viscosityno data available
s) Explosive propertiesno data available
t) Oxidizing propertiesno data available
Other safety information
no data available
SECTION 10: Stability and reactivity
Reactivity
no data available
Chemical stability
Stable under recommended storage conditions.
Possibility of hazardous reactions
no data available
Conditions to avoid
no data available
Incompatible materials
Strong bases, Hypochlorites
Hazardous decomposition products
Other decomposition products - no data available
In the event of fire: see section 5
SECTION 11: Toxicological information
Information on toxicological effects
Acute toxicity
no data available
Skin corrosion/irritation
no data available
Serious eye damage/eye irritation
no data available
Respiratory or skin sensitisation
Germ cell mutagenicity
no data available
Carcinogenicity
IARC:No component of this product present at levels greater than or equal to 0.1% is identified as
probable, possible or confirmed human carcinogen by IARC.
Reproductive toxicity
no data available
Specific target organ toxicity - single exposure
no data available
Specific target organ toxicity - repeated exposure
no data available
Aspiration hazard
no data available
Additional Information
RTECS: HB5425500
SECTION 12: Ecological information
Toxicity
no data available
Persistence and degradability
no data available
Bioaccumulative potential
no data available
Mobility in soil
no data available
Results of PBT and vPvB assessment
PBT/vPvB assessment not available as chemical safety assessment not required/not conducted
Other adverse effects
no data available
SECTION 13: Disposal considerations
Waste treatment methods
Product
Offer surplus and non-recyclable solutions to a licensed disposal company. Contact a licensed
professional waste disposal service to dispose of this material. Dissolve or mix the material with a
combustible solvent and burn in a chemical incinerator equipped with an afterburner and scrubber.
Contaminated packaging
Dispose of as unused product.
SECTION 14: Transport information
UN number
ADR/RID: -IMDG: -IATA: -
UN proper shipping name
ADR/RID: Not dangerous goods
IMDG: Not dangerous goods
IATA:Not dangerous goods
Transport hazard class(es)
ADR/RID: -IMDG: -IATA: -
Packaging group
ADR/RID: -IMDG: -IATA: -
Environmental hazards
ADR/RID: noIMDG Marine pollutant: noIATA: no
Special precautions for user
no data available
SECTION 15: Regulatory information
This safety datasheet complies with the requirements of Regulation (EC) No. 1907/2006.
Safety, health and environmental regulations/legislation specific for the substance or mixture
no data available
Chemical Safety Assessment
For this product a chemical safety assessment was not carried out
SECTION 16: Other information
Full text of H-Statements referred to under sections 2 and 3.
H315Causes skin irritation.
H317May cause an allergic skin reaction.
Skin Irrit.Skin irritation
Skin Sens.Skin sensitisation
Full text of R-phrases referred to under sections 2 and 3
Xi Irritant
R38 Irritating to skin.
Further information
Copyright 2013 Co. LLC. License granted to make unlimited paper copies for internal use
only.
The above information is believed to be correct but does not purport to be all inclusive and shall be
used only as a guide. The information in this document is based on the present state of our knowledge
and is applicable to the product with regard to appropriate safety precautions. It does not represent any
guarantee of the properties of the product. Corporation and its Affiliates shall not be held
liable for any damage resulting from handling or from contact with the above product. See
and/or the reverse side of invoice or packing slip for additional terms and conditions of sale.

分子结构与计算化学数据

计算化学数据

1、 疏水参数计算参考值（XlogP）：3.8

2、 氢键供体数量：3

3、 氢键受体数量：10

4、 可旋转化学键数量：8

5、 互变异构体数量：3

6、 拓扑分子极性表面积（TPSA）：144

7、 重原子数量：48

8、 表面电荷：0

9、 复杂度：1470

10、同位素原子数量：0

11、确定原子立构中心数量：8

12、不确定原子立构中心数量：4

13、确定化学键立构中心数量：2

14、不确定化学键立构中心数量：0

15、共价键单元数量：1