Barban
PubChem CID: 7551
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| Compound Synonyms | BARBAN, 101-27-9, Carbyne, Barbamate, Barbane, Carbine, Chlorinat, Carbin, 4-Chlorobut-2-ynyl 3-chlorophenylcarbamate, Neoban, Carbyne (herbicide), 4-chlorobut-2-yn-1-yl (3-chlorophenyl)carbamate, Fisons B25, 4-Chloro-2-butynyl N-(3-chlorophenyl)carbamate, 4-Chloro-2-butynyl m-chlorocarbanilate, 4-Chloro-2-butynyl 3-chlorocarbanilate, Barbane [ISO-French], RCRA waste no. U280, Barban [ANSI:BSI:ISO], Carbamic acid, (3-chlorophenyl)-, 4-chloro-2-butynyl ester, CS-847, Barbanate, Caryne, 2-Butynyl 4-chloro-m-chlorocarbanilate, 4-Chlorobut-2-ynyl-m-chlorocarbanilate, HSDB 1514, Chloro-2-butynyl m-chlorocarbamate, A 980, C-847, S 847, EINECS 202-930-4, NSC 29168, 4-Chloro-2-butynylm-chlorocarbanilate, EPA Pesticide Chemical Code 017601, 2-Butynyl-4-chloro-m-chlorocarbanilate, BRN 2376181, m-Chlorocarbanilic acid, 4-chloro-2-butynyl ester, A980, DTXSID3041617, S847, CHEBI:33421, 4-Chloro-2-butynyl meta-chlorocarbanilate, AI3-28201, Carbamic acid, N-(3-chlorophenyl)-, 4-chloro-2-butyn-1-yl ester, UNII-33306K781F, A-980, S-847, BARBAN [HSDB], BARBAN [ISO], BARBAN [MI], 2-Butyn-1-ol, 4-chloro-, m-chlorocarbanilate, NSC-29168, (4-Chlor-but-2-in-yl)-N-(3-chlor-phenyl)-carbamat, (4-Chloor-but-2-yn-yl)-N-(3-chloor-fenyl)-carbamaat, (4-Cloro-but-2-in-il)-N-(3-cloro-fenil)-carbammato, (3-Chlorophenyl)carbamic acid 4-chloro-2-butynyl ester, 4-Chloro-2-butynyl m-chlorophenylcarbamate, 4-Chloro-2-butynyl 3-chlorophenylcarbamate, 33306K781F, DTXCID1021617, N-(3-Chloro phenyl)carbamate de 4-chloro 2-butynyle, Carbanilic acid, m-chloro-, 4-chloro-2-butynyl ester, Barbane (ISO-French), 4-CHLOROBUT-2-YNYL 3-CHLOROCARBANILATE, Barban (ANSI:BSI:ISO), Caswell No. 068, 4-CHLORO-2-BUTYN-1-YL N-(3-CHLOROPHENYL)CARBAMATE, 4-(N-(3-CHLOROPHENYL)CARBAMOYLOXY)-1-CHLORO-2-BUTYNE, CARBANILIC ACID, M-CHLORO-, 4-CHLORO-2-BUTYNYL ESTER), 4-Chloro-2-butynyl-m-chlorocarbanilate, (4-Chloor-but-2-yn-yl)-N-(3-chloor-fenyl)-carbamaat [Dutch], (4-Chlor-but-2-in-yl)-N-(3-chlor-phenyl)-carbamat [German], (4-Cloro-but-2-in-il)-N-(3-cloro-fenil)-carbammato [Italian], N-(3-Chloro phenyl) carbamate de 4-chloro 2 butynyle [French], Barban, analytical standard, 4-chlorobut-2-ynyl N-(3-chlorophenyl)carbamate, WLN: G2UU2OVMR CG, SCHEMBL59626, Chloro2butynyl mchlorocarbamate, N-(3-Chloro phenyl) carbamate de 4-chloro 2 butynyle, 2Butynyl4chloromchlorocarbanilate, 3-CHLOROCARBANILIC ACID 4-CHLORO-2-BUTYNYL ESTER, 4Chloro2butynylmchlorocarbanilate, 4Chlorobut2ynylmchlorocarbanilate, CHEMBL1570161, 2Butynyl 4chloromchlorocarbanilate, 4Chloro2butynyl mchlorocarbanilate, 4Chloro2butynyl 3chlorocarbanilate, CS847, 2-Butyn-1-ol, m-chlorocarbanilate, NSC29168, 4Chloro2butynyl metachlorocarbanilate, Tox21_300669, 4Chloro2butynyl mchlorophenylcarbamate, 4Chlorobut2ynyl 3chlorophenylcarbamate, AKOS015904119, 2Butyn1ol, 4chloro, mchlorocarbanilate, USEPA/OPP Pesticide Code: 017601, (4Chlorbut2inyl)N(3chlorphenyl)carbamat, Carbamic acid, 4-chloro-2-butynyl ester, NCGC00166272-01, NCGC00166272-02, NCGC00254577-01, (4Clorobut2inil)N(3clorofenil)carbammato, 4Chloro2butynyl N(3chlorophenyl)carbamate, CAS-101-27-9, (4Chloorbut2ynyl)N(3chloorfenyl)carbamaat, Carbanilic acid, 4-chloro-2-butynyl ester, 4Chloro2butynyl mchlorophenylcarbamate (8CI), mChlorocarbanilic acid, 4chloro2butynyl ester, NS00008824, 4-Chloro-2-butynyl 3-chlorophenylcarbamate #, C19059, Carbanilic acid, mchloro, 4chloro2butynyl ester, (3Chlorophenyl)carbamic acid 4chloro2butynyl ester, 4-chlorobut-2-yn-1-yl N-(3-chlorophenyl)carbamate, N(3Chloro phenyl) carbamate de 4chloro 2 butynyle, Q9165259, Carbamic acid, (3chlorophenyl), 4chloro2butynyl ester, 202-930-4 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 38.3 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCCCC1 |
| Np Classifier Class | Halogenated hydrocarbons |
| Deep Smiles | ClCC#CCOC=O)Ncccccc6)Cl |
| Heavy Atom Count | 16.0 |
| Classyfire Class | Benzene and substituted derivatives |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Phenylcarbamic acid esters |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 295.0 |
| Database Name | hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4-chlorobut-2-ynyl N-(3-chlorophenyl)carbamate |
| Class | Benzene and substituted derivatives |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 3.2 |
| Superclass | Benzenoids |
| Subclass | Phenylcarbamic acid esters |
| Gsk 4 400 Rule | True |
| Molecular Formula | C11H9Cl2NO2 |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Inchi Key | MCOQHIWZJUDQIC-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | 2-Butynyl-4-chloro-m-chlorocarbanilate, 4-Chloro-2-butynyl 3-chlorocarbanilate, 4-Chloro-2-butynyl 3-chlorophenylcarbamate, 4-Chloro-2-butynyl m-chlorocarbanilate, 4-Chloro-2-butynyl m-chlorophenylcarbamate, 4-Chloro-2-butynyl meta-chlorocarbanilate, 4-Chlorobut-2-ynyl 3-chlorophenylcarbamate, 4-Chlorobut-2-ynyl-m-chlorocarbanilate, 2-Butynyl-4-chloro-m-chlorocarbanilic acid, 4-Chloro-2-butynyl 3-chlorocarbanilic acid, 4-Chloro-2-butynyl 3-chlorophenylcarbamic acid, 4-Chloro-2-butynyl m-chlorocarbanilic acid, 4-Chloro-2-butynyl m-chlorophenylcarbamic acid, 4-Chloro-2-butynyl meta-chlorocarbanilic acid, 4-Chlorobut-2-ynyl 3-chlorophenylcarbamic acid, 4-Chlorobut-2-ynyl-m-chlorocarbanilic acid, Carbyne, karabin |
| Esol Class | Soluble |
| Functional Groups | CC#CC, CCl, cCl, cNC(=O)OC |
| Compound Name | Barban |
| Kingdom | Organic compounds |
| Exact Mass | 257.001 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 257.001 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 258.1 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C11H9Cl2NO2/c12-6-1-2-7-16-11(15)14-10-5-3-4-9(13)8-10/h3-5,8H,6-7H2,(H,14,15) |
| Smiles | C1=CC(=CC(=C1)Cl)NC(=O)OCC#CCCl |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Phenylcarbamic acid esters |
| Np Classifier Superclass | Fatty acyls |
- 1. Outgoing r'ship
FOUND_INto/from Nerium Oleander (Plant) Rel Props:Reference:ISBN:9788172361150