1,4-Dichlorobenzene
PubChem CID: 4685
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| Compound Synonyms | 1,4-DICHLOROBENZENE, 106-46-7, p-Dichlorobenzene, paradichlorobenzene, Paracide, Paramoth, para-Dichlorobenzene, Paranuggets, Santochlor, Paradow, Evola, Persia-perazol, Benzene, 1,4-dichloro-, p-Dichlorobenzol, p-Chlorophenyl chloride, Globol, Paradi, p-Dichlorbenzol, Para crystals, Dichlorocide, Di-chloricide, Paradichlorbenzol, p-Diclorobenzene, p-Dichloorbenzeen, Paradichlorobenzol, PDCB, 1,4-Dichloorbenzeen, 1,4-Dichlor-benzol, dichloricide, 1,4-Diclorobenzene, Benzene, p-dichloro-, 1,4-dichloro-benzene, Parazene, Para-zene, RCRA waste number U070, 4-Dichlorobenzene, Dichlorobenzene, p-, RCRA waste number U071, RCRA waste number U072, Kaydox, p-DCB, Caswell No. 632, NCI-C54955, p-Dichlorbenzol [German], 1,4-chlorobenzene, p-Dichloorbenzeen [Dutch], Paradichlorbenzol [German], p-Diclorobenzene [Italian], CCRIS 307, 1,4-Dichloorbenzeen [Dutch], NSC 36935, 1,4-Dichlor-benzol [German], 1,4-Diclorobenzene [Italian], HSDB 523, p-Dichlorbenzene, p-dichloro-benzene, EINECS 203-400-5, PDB, D149TYB5MK, EPA Pesticide Chemical Code 061501, Dichlorobenzene, para, AI3-0050, DTXSID1020431, CHEBI:28618, 1, 4-Dichlorobenzene, AI3-00050, MFCD00000604, NSC-36935, 1,3-Cyclohexadien-5-yne,1,4-dichloro-, DTXCID30431, P-DICHLOROBENZENE [MI], CHEMBL190982, EC 203-400-5, PARADICHLOROBENZENE [VANDF], PARADICHLOROBENZENE [MART.], NSC36935, 1,4-DICHLOROBENZENE [HSDB], PARADICHLOROBENZENE [WHO-DD], NCGC00094540-01, p-Dichlorbenzol (German), p-Dichloorbenzeen (Dutch), Paradichlorbenzol (German), p-Diclorobenzene (Italian), 1,4-Dichloorbenzeen (Dutch), 1,4-Dichlor-benzol (German), 1,4-Diclorobenzene (Italian), PARADICHLOROBENZENE (MART.), 1,4-DICHLOROBENZENE, (SOLID), 1,4-DICHLOROBENZENE, [SOLID], CAS-106-46-7, 1,4 dichlorobenzene, RCRA waste no. D027, RCRA waste no. U072, UNII-D149TYB5MK, diclorobenzene, p-dichlorobenzen, para-DCB, 1,4dichlorobenzene, Benzene,4-dichloro-, Caswell No 632, 1,4-Dichlor-B, Dichlorobenzene, solid, Spectrum_001891, SpecPlus_000512, Benzene, 1,4-dichloro-, radical ion(1-), Spectrum2_001869, Spectrum3_000846, Spectrum4_000686, Spectrum5_002008, p-Dichlorbenzol(GERMAN), para-Chlorophenyl chloride, p-Dichloorbenzeen(DUTCH), Para-Dichlorobenzene,(S), WLN: GR DG, p-Diclorobenzene(ITALIAN), Dichlorobenzene, p-, solid, SCHEMBL5191, BSPBio_002431, KBioGR_001151, KBioSS_002421, SPECTRUM330055, 1,4-Dichlorobenzene (MAK), BIDD:ER0278, DivK1c_006608, Pesticide Code: 061501., SPBio_001718, 1, 4-Dichloorbenzeen(DUTCH), 1,4-Dichlor-benzol(GERMAN), 1,4-Diclorobenzene(ITALIAN), 1,4-Dichlorobenzene, >=99%, KBio1_001552, KBio2_002415, KBio2_004983, KBio2_007551, KBio3_001931, p-Dichlorobenzene (ACGIH:OSHA), HY-Y0496, MSK28013, Tox21_111293, Tox21_200399, Tox21_300018, BDBM50159263, c0593, CCG-39407, s6300, STL445582, AKOS000120016, UN 1592, 1,4-Dichlorobenzene (ACD/Name 4.0), USEPA/OPP Pesticide Code: 061501, NCGC00094540-02, NCGC00094540-03, NCGC00094540-04, NCGC00094540-05, NCGC00253934-01, NCGC00257953-01, 1ST28013, 55232-43-4, DA-69407, Benzene,1-chloro-4-(chloro-38cl)-(9ci), CS-0015284, D0687, NS00010822, S0666, EN300-19990, 1,4-Dichlorobenzene 10 microg/mL in Isooctane, 106-46-7, 25321-22-6(mixedisomers), C07092, G75779, 1,4-Dichlorobenzene 100 microg/mL in Methanol, 1,4-Dichlorobenzene 1000 microg/mL in Methanol, 1,4-Dichlorobenzene, SAJ first grade, >=99.0%, Q161529, 1,4-Dichlorobenzene, PESTANAL(R), analytical standard, F0001-0123, Z104476304, 203-400-5 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 0.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCCCC1 |
| Deep Smiles | Clcccccc6))Cl |
| Heavy Atom Count | 8.0 |
| Classyfire Class | Benzene and substituted derivatives |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Halobenzenes |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 54.9 |
| Database Name | cmaup_ingredients;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P11509, P20852, P02545, Q9Y6L6, Q9NPD5 |
| Iupac Name | 1,4-dichlorobenzene |
| Prediction Hob | 1.0 |
| Class | Benzene and substituted derivatives |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Target Id | NPT240, NPT483 |
| Xlogp | 3.4 |
| Superclass | Benzenoids |
| Subclass | Halobenzenes |
| Gsk 4 400 Rule | True |
| Molecular Formula | C6H4Cl2 |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OCJBOOLMMGQPQU-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.0 |
| Logs | -3.396 |
| Rotatable Bond Count | 0.0 |
| State | Solid |
| Logd | 3.158 |
| Synonyms | p-Chlorophenyl chloride, p-Dichlorbenzol, PARA, Paradichlorbenzol, Paradichlorobenzene, PDCB, 1, 4-Dichlorobenzene, 1,4-Chlorobenzene, 1,4-Dichloorbenzeen, 1,4-Dichlor-benzol, 1,4-Dichloro-benzene, 1,4-Dichlorobenzene (acd/name 4.0), 1,4-Diclorobenzene, Di-chloricide, Dichlorobenzene, Dichlorobenzene, p-, solid, Dichlorobenzene, para, Dichlorocide, Evola, Globol, Kaydox, p-Dichloorbenzeen, p-Dichlorbenzene, p-Dichloro-benzene, p-Dichlorobenzol, p-Diclorobenzene, Para crystals, Para-dichlorobenzene, Paracide, Paradi, Paradichlorobenzol, Paradow, Paramoth, Paranuggets, Parazene, PDB, Persia-perazol, Rcra waste number u070, Rcra waste number u071, Rcra waste number u072, Santochlor, 4-Dichlorobenzene, P-Dichlorobenzene, benzene,1,4-dichloro, benzene,1,4-dichloro-, dichloro benzene, dichlorobenzene |
| Esol Class | Soluble |
| Functional Groups | cCl |
| Compound Name | 1,4-Dichlorobenzene |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 145.969 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 145.969 |
| Hydrogen Bond Acceptor Count | 0.0 |
| Molecular Weight | 147.0 |
| Gi Absorption | False |
| 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 |
| Esol | -3.4736247999999996 |
| Inchi | InChI=1S/C6H4Cl2/c7-5-1-2-6(8)4-3-5/h1-4H |
| Smiles | C1=CC(=CC=C1Cl)Cl |
| Nring | 1.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Dichlorobenzenes |
- 1. Outgoing r'ship
FOUND_INto/from Allium Wallichii (Plant) Rel Props:Reference:https://doi.org/10.1016/s0167-4501(06)80207-4 - 2. Outgoing r'ship
FOUND_INto/from Capsella Bursa-Pastoris (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Momordica Charantia (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.999 - 4. Outgoing r'ship
FOUND_INto/from Rosa Damascena (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2014.890081 - 5. Outgoing r'ship
FOUND_INto/from Senna Alexandrina (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Tilia Cordata (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.2730010204