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7,14,16-Trihydroxy-3-methyl-3,4,5,6,7,8,9,10,11,12-decahydro-1H-2-benzoxacyclotetradecin-1-one

HCID 22283
NotesReactions
Basic informationOverviewNames & identifiersPropertiesSafety & regulationChemistry & industryRelated reactionsCompound notes
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Basic information

CAS
26538-44-3
Standard SMILES
CC1CCCC(O)CCCCCc2cc(O)cc(O)c2C(=O)O1
InChIKey
DWTTZBARDOXEAM-UHFFFAOYSA-N
Molecular formula
C18H26O5
Average molar mass
322.4 g/mol
Monoisotopic mass
322.17802393

Overview

alpha Zearalanol has been reported in Fusarium graminearum, Fusarium equiseti, and other organisms with data available.

Names & identifiers

Preferred name
7,14,16-Trihydroxy-3-methyl-3,4,5,6,7,8,9,10,11,12-decahydro-1H-2-benzoxacyclotetradecin-1-one
IUPAC
8,16,18-trihydroxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),15,17-trien-2-one
English name
Zeranol
Molecular formula
C18H26O5
Molecular weight
322.4

Names & synonyms

DTXSID708603707,14,16-Trihydroxy-3-methyl-3,4,5,6,7,8,9,10,11,12-decahydro-1H-2-benzoxacyclotetradecin-1-oneRefChem:1074243DTXCID8020913555331-29-8A-ZEARALANOLRalone8,16,18-trihydroxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),15,17-trien-2-onealpha zearalanolRalabol (TN)Zeranol (USAN/INN)Zeranol [USAN:INN:BAN]
Show more names
ZEARALANOLALPHA-ZERANOLZeranol in AcetonitrileZeranol ForMula C18H26O5.Zeranol (mixture of isomers)C17948000 ZeranoL(mixturEof isomers)Zeranol (mixture of isomers) 100 μg/mL in Acetonitrile1H-2-Benzoxacyclotetradecin-1-one, 3,4,5,6,7,8,9,10,11,12-decahydro-7,14,16-trihydroxy-3-methyl-7,14,16-trihydroxy-3-Methyl-3,4,5,6,7,8,9,10,11,12-decahydro-1H-benzo[c][1]oxacyclotetradecin-1-one
ZeranoZeranol standardZeranol (4)THFES(HM)(3RS,7RS)-Zearalanolorb610439orb610442Zeranol, BAN, INN, USAN

Properties

Computed structural properties

XLogP
4.3
Topological polar surface area
87 Ų
Hydrogen bond donors
3
Hydrogen bond acceptors
5
Rotatable bonds
0
Heavy atoms
23
Formal charge
0
Complexity
372

Experimental & physicochemical properties

Melting Point182 - 184 °C
Physical DescriptionSolid

Physicochemical properties

Boiling point
576 · 576.0±50.0 °C(Predicted)
Density
1.153 · 1.153±0.06 g/cm3(Predicted)
storage temp.
20 °C · −20°C
pka
8.08 · 8.08±0.60(Predicted)
Hazard Codes
T
Risk Statements
60 · 60-36/37/38
Safety Statements
53 · 53-36/37/39-45
WGK Germany
3 · 3
RTECS
2520000 · DM2520000
HS Code
29372390 · 29372390

Safety & regulation

Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.

Safety & protection

Minimum Risk LevelEstimated acceptable daily intake is 0 - 0.5 ug/kg. (L1955)

Toxicology

Health Effects · 1 item

Zeranol is an estrogen-like endocrine disrupting chemical that interferes with the binding of natural estrogens, disrupting hormone levels and causing various reproductive disorders in males and females. It has been shown to cause developmental problems in animals by causing tissue malformations and produce irregularities in the estrous cycle. In humans, zeranol induces breast cancer cell growth. (A2965)

Exposure RoutesOral, dermal, inhalation, and parenteral (contaminated drugs). (A3101)
Toxicity Summary · 1 item

Zeranol acts as an agonist at the estrogen receptors, interfering with the binding of natural estrogens. This disrupts hormone levels and affects a number of signaling processes, leading to various reproductive disorders in males and females. Mycotoxins are often able to enter the liver and kidney by human organic anion transporters (hOATs) and human organic cation transporters (hOCTs). They can also inhibit uptake of anions and cations by these transporters, interefering with the secretion of endogenous metabolites, drugs, and xenobiotics including themselves. This results in increased cellular accumulation of toxic compounds causing nephro- and hepatotoxicity. (A2965, A2961, A3014)

Carcinogen ClassificationNot listed by IARC.

Safety data

wgk
3
rtecs
DM2520000
hs_code
29372390
risk_code

Chemistry & industry

Pharmacology

Metabolism/Metabolites · 1 item

Metabolism of zeranol occurs in the liver. During phase I metabolism, dehydrogenation produces zearalanone as the major metabolite and beta-zearalanol as the minor metabolite. Cytochrome P450 enzymes also catalyze the aromatic hydroxylation of zeranol, producing 13-hydroxy-alpha-zearalanol and 15-hydroxy-alpha-zearalanol. During phase II metabolism reduction/oxidation occurs, forming the glucuronide and sulfate conjugates of zearalanone and beta-zearalanol. In humans, the metabolites are excreted mainly in the urine. (A2966)

Cellular LocationsMembrane

Uses & manufacturing

UsesZeranol is a mycotoxin derived from fungi in the Fusarium family, and may be found as a contaminant in fungus-infected crops. (L1954)

Suppliers14 total

湖北万得化工有限公司15377098680 15377098680 · [email protected]
Syntechem Co.,Ltd[email protected]
梯希爱(上海)化工贸易有限公司021-61109150 · [email protected]
上海将来实业股份有限公司400-0066400 13621662912 · [email protected]
上海昕凯医药科技有限公司21-619849051-1 18521059765 · [email protected]
湖北齐飞医药化工有限公司027-59322506 18071128681 · [email protected]
上海芮晖化工科技有限公司021-31433387 15618786686 · [email protected]

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Compound notes

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On this pageBasic informationOverviewNames & identifiersPropertiesSafety & regulationChemistry & industryRelated reactionsCompound notes

Database identifiers

CAS
26538-44-3、55331-29-8
PubChem CID
22283
DTXSID
DTXSID70860370
60-36/37/38
hazard_code
T
safety_code
53-36/37/39-45
河南天孚化工有限公司+86-0371-55170693 +86-19937530512 · [email protected]
ATK CHEMICAL COMPANY LIMITED+undefined-21-51877795 · [email protected]
深圳聚合生化科技有限公司+86-400-002-6226 13028896684 · [email protected]
上海杰瑞兴生物医药科技有限公司17521512546 17721492509 · [email protected]
上海安谱实验科技股份有限公司18502138905 · [email protected]
上海传芊化工科技中心15869524721 · [email protected]
Hefei TNJ Chemical Industry Co.,Ltd.+86-0551-65418671 +86-189 4982 3763 · [email protected]