Ethiofencarb - analytical standard , CAS No.29973-13-5

CAS: 29973-13-5 Cat. No.: E114801 Molecular Weight: 225.31 Beilstein Registry Number: 2973224 EC Number: 249-981-9

GRADE & PURITY Analytical standard

Synonyms

BDBM50253090 | Croneton 500 | Ethiophencarbe | AKOS015888329 | Carbamic acid, methyl-, alpha-(ethylthio)-o-tolyl ester | O-CRESOL, .ALPHA.-(ETHYLTHIO)-, METHYLCARBAMATE | 2-((Ethylthio)methyl)phenol methylcarbamate | InChI=1/C11H15NO2S/c1-3-15-8-9-6-4-5-7

Storage

Store at 2-8°C

Shipped In

Wet ice,FedEx DG Service

Specifications

Synonyms

BDBM50253090 | Croneton 500 | Ethiophencarbe | AKOS015888329 | Carbamic acid, methyl-, alpha-(ethylthio)-o-tolyl ester | O-CRESOL, .ALPHA.-(ETHYLTHIO)-, METHYLCARBAMATE | 2-((Ethylthio)methyl)phenol methylcarbamate | InChI=1/C11H15NO2S/c1-3-15-8-9-6-4-5-7

Specifications & Purity

analytical standard

Storage

Store at 2-8°C

Shipped In

Wet ice, FedEx DG Service

This product requires cold chain shipping. Ground and other economy services are not available.

Grade

Analytical standard

Names and Identifiers

• Canonical Smiles: CCSCC1=CC=CC=C1OC(=O)NC
• IUPAC Name: [2-(ethylsulfanylmethyl)phenyl] N-methylcarbamate
• InChIKey: HEZNVIYQEUHLNI-UHFFFAOYSA-N
• INCHI: 1S/C11H15NO2S/c1-3-15-8-9-6-4-5-7-10(9)14-11(13)12-2/h4-7H,3,8H2,1-2H3,(H,12,13)
• Isomeric SMILES: CCSCC1=CC=CC=C1OC(=O)NC
• WGK Germany: 3
• RTECS: FC2628000
• UN Number: 2811
• Packing Group: III
• Molecular Weight: 225.31
• Beilstein: 2973224
• Reaxy-Rn: 2973224
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2973224&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Phenyl methylcarbamates

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Phenyl methylcarbamates
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenyl methylcarbamates
• Alternative Parents: Phenoxy compounds Carbamate esters Organic carbonic acids and derivatives Sulfenyl compounds Dialkylthioethers Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenyl methylcarbamate - Phenoxy compound - Carbamic acid ester - Carbonic acid derivative - Thioether - Sulfenyl compound - Dialkylthioether - Carbonyl group - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenyl methylcarbamates. These are aromatic compounds containing a methylcarbamic acid esterified with a phenyl group.
• External Descriptors: Carbamate insecticides

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Associated Targets(non-human)

Lipe Hormone-sensitive lipase (209 Activities)

Discover Target: Lipe

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Chemical and Physical Properties

• Melt Point(°C): 33.4°C
• Molecular Weight: 225.310 g/mol
• XLogP3: 1.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 5
• Exact Mass: 225.082 Da
• Monoisotopic Mass: 225.082 Da
• Topological Polar Surface Area: 63.600 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 199.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1

References

1. Zhenhua Dai, Jihong Xu, Jian Guan, Mingyang Feng, Yang Liu, Cuili Xing, Xuanying Cai, Shuchen Wang, Lushi Lian, Hongyu Dong, Zhiyong Jason Ren, Wei Shi, Alicia Kyoungjin An, Shifa Zhong, Xiaohong Guan.  (2025)  TP-Transformer: An Interpretable Model for Predicting the Transformation Pathways of Organic Pollutants in Chemical Oxidation Processes.  ENVIRONMENTAL SCIENCE & TECHNOLOGY,      [PMID:40532215] [10.1021/acs.est.5c02701]