4-Nonylphenol
PubChem CID: 1752
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| Compound Synonyms | 4-nonylphenol, 4-n-Nonylphenol, 104-40-5, p-Nonylphenol, 4-nonyl phenol, para-Nonylphenol, Phenol, 4-nonyl-, p-n-Nonylphenol, Phenol, p-nonyl-, para Nonyl phenol, 4-Nonyl-Phenol, 4-n-Nonyl phenol, p -n -Nonylphenol, CCRIS 1251, nonyl-phenol, DTXSID5033836, HSDB 5359, p-nonyl-phenol, EINECS 203-199-4, CHEBI:34440, MFCD00002396, I03GBV4WEL, P-NONYLPHENOL (ENDOCRINE DISRUPTER), DTXCID001857, 4-NP, 4-tert-nonylphenol, CAS-104-40-5, UNII-I03GBV4WEL, BRN 2047450, paranonylphenol, pnNonylphenol, pNonylphenol, p-nonyl phenol, Phenol, pnonyl, Phenol, 4nonyl, Para-nonyl phenol, 4-Nonylphenol, tech., Spectrum_001973, SpecPlus_000624, Spectrum2_001832, Spectrum3_000872, Spectrum4_000712, Spectrum5_002066, 4-n-Nonylphenol, 85%, 4-n-Nonylphenol, 98%, BIDD:PXR0002, SCHEMBL15887, BSPBio_002543, KBioGR_001263, KBioSS_002539, P-NONYLPHENOL [HSDB], SPECTRUM330085, 3-06-00-02067 (Beilstein Handbook Reference), BIDD:ER0006, DivK1c_006720, SPBio_001903, CHEMBL153062, KBio1_001664, KBio2_002530, KBio2_005098, KBio2_007666, KBio3_002043, 4-Nonylphenol, analytical standard, Tox21_201241, Tox21_303647, BDBM50410532, CCG-39613, LMPK15010001, MSK001668, STL453644, AKOS015888197, NCGC00090918-01, NCGC00090918-02, NCGC00090918-03, NCGC00090918-05, NCGC00090918-06, NCGC00090918-07, NCGC00090918-08, NCGC00257420-01, NCGC00258793-01, PD002549, 1ST001668, NS00010283, 4-n-Nonylphenol 10 microg/mL in Acetonitrile, 4-n-Nonylphenol 10 microg/mL in Cyclohexane, 4-n-Nonylphenol 100 microg/mL in Cyclohexane, G83718, 4-Nonylphenol, PESTANAL(R), analytical standard, SR-05000002459, Q4545806, SR-05000002459-1, 4-Nonylphenol, certified reference material, TraceCERT(R), 203-199-4 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 20.2 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCCCC1 |
| Np Classifier Class | Catechols with side chains |
| Deep Smiles | CCCCCCCCCcccccc6))O |
| Heavy Atom Count | 16.0 |
| Classyfire Class | Phenols |
| Description | Environmental pollutant arising from the degradation of nonionic surfactants in sewage Nonoxynol-9, one of the APEs, is used as a surfactant in cleaning and cosmetic products, and as a spermicide in contraceptives., Nonylphenol is an organic compound of the wider family of alkylphenols. It is a product of industrial synthesis formed during the alkylation process of phenols, particularly in the synthesis of polyethoxylate detergents. Because of their man-made origins, nonylphenols are classified as xenobiotics. In nonylphenols, a hydrocarbon chain of nine carbon atoms is attached to the phenol ring in either the ortho (2), meta (3), or para (4) position, with the most common ring isomers being ortho or para (e.g. figure 1 para-nonylphenol). Moreover, the alkyl chains can exist as either linear n-alkyl chains, or complex branched chains. Nonylphenol is commonly obtained as a mixture of isomers, and is thus usually found as a pale yellow liquid at room temperature with a freezing point of -10°C and a boiling point of 295-320°C. However, pure isomers of nonylphenol crystallize readily at room temperatures and for example, para-n-nonylphenol, forms white crystals at room temperature., Nonylphenol, and a related compound tert-octylphenol, were first detected as an air pollutant in New York City and New Jersey, probably due to its evaporation from the Hudson river and other smaller rivers in the region that routinely receive municipal wastewaters. It is possible that the atmosphere is a destructive sink for nonylphenol as it is probably reactive with atmospheric radicals and/or is photoactive. |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | 1-hydroxy-2-unsubstituted benzenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 148.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P17988, P15207, P04278, P02545, Q99714, B2RXH2, Q16665, P00352, P02791, P15917, P04637, P08684, P19793, P03372, P10828, Q96RI1, Q12809, P10275, Q03181, P37231, P11473, O94782, P0DMS8, P08913, P13945, P23975, Q01959, P28335, P31645, P21452, P19838, Q16236, P51449, Q9NUW8, Q9Y6L6, Q9NPD5, Q16762, Q7BGE6, P61604, P0A6F5, P04191, O55143, Q64518, P04792, P05412 |
| Iupac Name | 4-nonylphenol |
| Prediction Hob | 1.0 |
| Class | Benzene and substituted derivatives |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Target Id | NPT483, NPT149, NPT48, NPT211, NPT94, NPT539, NPT109, NPT218, NPT222, NPT227, NPT228, NPT246, NPT108, NPT292, NPT295, NPT298 |
| Xlogp | 5.9 |
| Superclass | Benzenoids |
| Subclass | Phenols and derivatives |
| Gsk 4 400 Rule | False |
| Molecular Formula | C15H24O |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | IGFHQQFPSIBGKE-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.6 |
| Logs | -4.578 |
| Rotatable Bond Count | 8.0 |
| State | Solid |
| Logd | 4.362 |
| Synonyms | 4-n-Nonyl phenol, 4-n-nonylphenol, 4-Nonyl-phenol, 4-tert-nonylphenol, Nonyl-phenol, Nonylphenol, Nonylphenol (mixed), P -n -nonylphenol, P-n-nonylphenol, P-Nonyl-phenol, P-nonylphenol, P-nonylphenol (endocrine disrupter), Para nonyl phenol, Para-nonylphenol, Phenol, 4-nonyl-, Phenol, nonyl derivs., Phenol, nonyl-, Phenol, p-nonyl-, PPT, 4-N-Nonylphenol, p-N-Nonylphenol, p-Nonylphenol, 4-N-Nonyl phenol, 4-Tert-nonylphenol, P -N -Nonylphenol, P-Nonylphenol (endocrine disrupter), 4-Nonylphenol, 4-nonylphenol, nonylphenol, p-nonylphenol |
| Substituent Name | Phenol, Hydrocarbon derivative, Organooxygen compound, Aromatic homomonocyclic compound |
| Esol Class | Moderately soluble |
| Functional Groups | cO |
| Compound Name | 4-Nonylphenol |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 220.183 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 220.183 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 220.35 |
| 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 |
| Esol | -4.584507199999999 |
| Inchi | InChI=1S/C15H24O/c1-2-3-4-5-6-7-8-9-14-10-12-15(16)13-11-14/h10-13,16H,2-9H2,1H3 |
| Smiles | CCCCCCCCCC1=CC=C(C=C1)O |
| Nring | 1.0 |
| Np Classifier Biosynthetic Pathway | Polyketides |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | 1-hydroxy-2-unsubstituted benzenoids |
| Np Classifier Superclass | Aromatic polyketides |
- 1. Outgoing r'ship
FOUND_INto/from Agrostemma Githago (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/15473635 - 2. Outgoing r'ship
FOUND_INto/from Averrhoa Bilimbi (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1995.9700533 - 3. Outgoing r'ship
FOUND_INto/from Cichorium Endivia (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/12371814 - 4. Outgoing r'ship
FOUND_INto/from Ipomoea Aquatica (Plant) Rel Props:Reference:ISBN:9788172362300 - 5. Outgoing r'ship
FOUND_INto/from Prosopis Farcta (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1652 - 6. Outgoing r'ship
FOUND_INto/from Schisandra Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all