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Methylparaben

PubChem CID: 7456

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Compound Synonyms Methyl 4-hydroxybenzoate, METHYLPARABEN, 99-76-3, Methyl paraben, Methyl p-hydroxybenzoate, Nipagin, Methyl parahydroxybenzoate, Tegosept M, Moldex, Maseptol, Preserval M, Methaben, Metoxyde, Preserval, Metaben, Paridol, Septos, Solbrol, Methyl butex, p-Hydroxybenzoic acid methyl ester, p-Methoxycarbonylphenol, Benzoic acid, 4-hydroxy-, methyl ester, Methyl chemosept, p-Carbomethoxyphenol, 4-Hydroxybenzoic acid methyl ester, Methyl parasept, Nipagin M, Aseptoform, Methylben, Abiol, Methyl-p-hydroxybenzoate, Methyl p-oxybenzoate, Solbrol M, 4-(Methoxycarbonyl)phenol, 4-Hydroxybenzoic acid, methyl ester, FEMA No. 2710, Killitol, p-Hydroxybenzoic methyl ester, FEMA Number 2710, MFCD00002352, Methyl ester of p-hydroxybenzoic acid, p-Oxybenzoesauremethylester, Methylparaben e218, NSC 3827, CCRIS 3946, Benzoic acid, p-hydroxy-, methyl ester, HSDB 1184, Methyl paraben (e218), methyl 4- hydroxybenzoate, UNII-A2I8C7HI9T, NSC-3827, p-Hydroxybenzoic acid, methyl ester, EINECS 202-785-7, A2I8C7HI9T, EPA Pesticide Chemical Code 061201, NSC-406127, BRN 0509801, methyl hydroxybenzoate, DTXSID4022529, INS number 218, CHEBI:31835, Methylis hydroxybenzoas, AI3-01336, INS-218, 4-HYDROXY-BENZOIC ACID METHYL ESTER, Methylester kyseliny p-hydroxybenzoove, E218, CHEMBL325372, DTXCID402529, INS NO.218, E-218, NSC3827, EC 202-785-7, 4-Hydroxybenzoic acid-methyl ester, NCGC00159376-02, NCGC00159376-04, E 218, METHYLPARABEN (II), METHYLPARABEN [II], WLN: QR DVO1, METHYLPARABEN (USP-RS), METHYLPARABEN [USP-RS], Methylparaben [USAN], Caswell No. 573PP, 4-Hydroxybenzoic acid-methyl ester 1000 microg/mL in Acetonitrile, METHYL HYDROXYBENZOATE (MART.), METHYL HYDROXYBENZOATE [MART.], CAS-99-76-3, SMR000036660, Methyl 4-?Hydroxybenzoate(Methyl Paraben), METHYL PARAHYDROXYBENZOATE (EP MONOGRAPH), METHYL PARAHYDROXYBENZOATE [EP MONOGRAPH], METHYL SALICYLATE IMPURITY C (EP IMPURITY), METHYL SALICYLATE IMPURITY C [EP IMPURITY], p-Oxybenzoesauremethylester [German], Methylparaben [USAN:NF], PROPYL HYDROXYBENZOATE IMPURITY B (EP IMPURITY), PROPYL HYDROXYBENZOATE IMPURITY B [EP IMPURITY], Metagin, METHYL4-HYDROXYBENZOATE, Lexgard M, Paraben M, Methylester kyseliny p-hydroxybenzoove [Czech], (Methyl Paraben), Methylparaben, NF, Methylparaben, FCC, 4-carbomethoxyphenol, Methylparaben (NF), Methylparaben (TN), Solparol (Salt/Mix), methyl 4-hydoxybenzoate, methyl 4 hydroxybenzoate, methyl 4-hydroxylbenzoate, methyl 4-hydroxy-benzoate, methyl-4-hydroxy-benzoate, Methyl 4-?Hydroxybenzoate, Methyl paraben (Standard), METHYLPARABEN [MI], Preserval MS (Salt/Mix), bmse010009, methyl (4-hydroxy)benzoate, METHYLPARABEN [FCC], cid_7456, SCHEMBL4440, isLeaf Tattoo Eyebrow Brown, METHYLPARABEN [HSDB], METHYLPARABEN [VANDF], MLS001304047, MLS001304187, BIDD:ER0241, 4-hydroxybenzoate methyl ester, Methyl 4-Hydroxybenzoate,(S), INS No. 218, METHYL PARABEN [VANDF], METHYLPARABEN [WHO-DD], GTPL6273, Methyl parahydroxybenzoate (TN), HY-N0349R, 4-Hydroxybenzoic acid methylester, methyl 4-hydroxybenzenecarboxylate, MSK2509, HMS2883I08, Methyl Paraben, analytical standard, Methyl parahydroxybenzoate (JP17), 4-hydroxy benzoic acid methyl ester, CS-D1181, HY-N0349, Tox21_111616, Tox21_202318, Tox21_300009, BBL005648, BDBM50209100, CK1194, Methyl 4-hydroxybenzoate - BP grade, NSC406127, s3985, STK802470, AKOS000119910, Tox21_111616_1, 1ST2509, CCG-266228, DB14212, FM01972, METHYL HYDROXYBENZOATE [WHO-IP], METHYL P-HYDROXYBENZOATE [FHFI], METHYL PARAHYDROXYBENZOATE [JAN], USEPA/OPP Pesticide Code: 061201, Methyl 4-hydroxybenzoate, >=99%, FCC, NCGC00159376-03, NCGC00159376-05, NCGC00159376-06, NCGC00253939-01, NCGC00259867-01, SY006626, BENZOIC ACID,4-HYDROXY,METHYL ESTER, DB-080628, H0216, M2206, Methyl 4-hydroxybenzoate, analytical standard, Methyl 4-hydroxybenzoate, p.a., 98-102%, NS00001849, EN300-15481, isLeaf Long Lasting Waterproof Eyeliner Black, isLeaf Long Lasting Waterproof Eyeliner Brown, METHYLIS HYDROXYBENZOAS [WHO-IP LATIN], D01400, Methyl 4-hydroxybenzoate, USP, 98.0-102.0%, AK-087/40191206, Methyl paraben, 4-Hydroxybenzoic acid methyl ester, Q229987, BRD-K78321730-001-10-8, Methyl 4-hydroxybenzoate, SAJ first grade, >=98.0%, Methyl 4-hydroxybenzoate, tested according to Ph.Eur., Z19674820, F1908-0119, Methyl 4-hydroxybenzoate, BioXtra, >=99.0% (titration), Methylparaben, certified reference material, TraceCERT(R), Methyl 4-hydroxybenzoate, ReagentPlus(R), >=99.0%, crystalline, Methylparaben, United States Pharmacopeia (USP) Reference Standard, InChI=1/C8H8O3/c1-11-8(10)6-2-4-7(9)5-3-6/h2-5,9H,1H, Methyl 4-hydroxybenzoate, BioReagent, suitable for insect cell culture, Methyl parahydroxybenzoate, European Pharmacopoeia (EP) Reference Standard, Methylparaben, Pharmaceutical Secondary Standard, Certified Reference Material, 202-785-7
Ghose Rule False
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 46.5
Hydrogen Bond Donor Count 1.0
Pfizer 3 75 Rule False
Scaffold Graph Level C1CCCCC1
Np Classifier Class Simple phenolic acids
Deep Smiles COC=O)cccccc6))O
Heavy Atom Count 11.0
Classyfire Class Benzene and substituted derivatives
Description Antimicrobial agent, preservative, flavouring agent. Constituent of cloudberry, yellow passion fruit, white wine, botrytised wine and Bourbon vanilla. Methylparaben is found in saffron, alcoholic beverages, and fruits.
Scaffold Graph Node Level C1CCCCC1
Classyfire Subclass Benzoic acids and derivatives
Isotope Atom Count 0.0
Molecular Complexity 136.0
Database Name cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 0.0
Uniprot Id P15207, n.a., P47989, Q16236, Q9UNA4, P22309, P19224, O60656, P04637, O94925, Q9ULX7, O43570, Q16790, P43166, P00918, P00915, P0DTD1, P10275, P04792
Iupac Name methyl 4-hydroxybenzoate
Prediction Hob 1.0
Class Benzene and substituted derivatives
Veber Rule True
Classyfire Superclass Benzenoids
Target Id NPT954, NPT949, NPT948, NPT955, NPT233, NPT947
Xlogp 2.0
Superclass Benzenoids
Subclass Benzoic acids and derivatives
Gsk 4 400 Rule True
Molecular Formula C8H8O3
Scaffold Graph Node Bond Level c1ccccc1
Prediction Swissadme 0.0
Inchi Key LXCFILQKKLGQFO-UHFFFAOYSA-N
Silicos It Class Soluble
Fcsp3 0.125
Logs -1.861
Rotatable Bond Count 2.0
State Solid
Logd 1.865
Synonyms 4-(Methoxycarbonyl)phenol, 4-Hydroxybenzoate methyl ester, 4-hydroxybenzoic acid methyl ester, Benzoic acid, 4-hydroxy-, methyl ester, Benzoic acid, p-hydroxy-, methyl ester, e 218, E218, E219 (Na salt), FEMA 2710, FEMA no. 2710, INS no. 218, INS number 218, Maseptol, Metaben, Methaben, Methyl 4-hydroxybenzoate, Methyl butex, Methyl chemosept, Methyl ester of p-hydroxybenzoic acid, Methyl p-hydroxybenzoate, Methyl P-hydroxybenzoic acid, Methyl p-oxybenzoate, Methyl paraben, Methyl parahydroxybenzoate, Methyl parahydroxybenzoic acid, Methyl parasept, Methyl-p-hydroxybenzoate, Methylparaben, Metoxyde, Moldex, Nipagin, Nipagin M, P-carbomethoxyphenol, P-Hydroxybenzoate methyl ester, P-hydroxybenzoic acid methyl ester, P-hydroxybenzoic acid, methyl ester, P-hydroxybenzoic methyl ester, P-methoxycarbonylphenol, P-Oxybenzoesauremethylester, Paridol, Preserval, Septos, Solbrol, Tegosept M, 4-Hydroxybenzoic acid methyl ester, e218, p-Carbomethoxyphenol, p-Hydroxybenzoic acid methyl ester, p-Methoxycarbonylphenol, p-Oxybenzoesauremethylester, Tegosept m, Methyl p-hydroxybenzoic acid, p-Hydroxybenzoate methyl ester, Methyl-4-hydroxybenzoate, Methylparaben, sodium salt, Benzoic acid, P-hydroxy-, methyl ester, Methyl ester OF P-hydroxybenzoic acid, Methyl P-oxybenzoate, Methyl-P-hydroxybenzoate, Nipagin m, P-Hydroxybenzoic acid, methyl ester, P-Hydroxybenzoic methyl ester, 4-(Carbomethoxy)phenol, 4-Hydroxymethyl benzoate, Methyl 4-(3'-butenyloxy)benzoate, 4-hydroxybenzoic-acid-methyl-ester, methyl 4-hydroxybenzoate, methyl p-hydroxybenzoate, methylparaben
Substituent Name Benzoate ester, Benzylether, Benzoyl, Phenol, Methyl ester, Carboxylic acid ester, Monocarboxylic acid or derivatives, Ether, Carboxylic acid derivative, Hydrocarbon derivative, Organooxygen compound, Carbonyl group, Aromatic homomonocyclic compound
Esol Class Soluble
Functional Groups cC(=O)OC, cO
Compound Name Methylparaben
Kingdom Organic compounds
Prediction Hob Swissadme 0.0
Exact Mass 152.047
Formal Charge 0.0
Monoisotopic Mass 152.047
Hydrogen Bond Acceptor Count 3.0
Molecular Weight 152.15
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 -2.2897601636363634
Inchi InChI=1S/C8H8O3/c1-11-8(10)6-2-4-7(9)5-3-6/h2-5,9H,1H3
Smiles COC(=O)C1=CC=C(C=C1)O
Nring 1.0
Np Classifier Biosynthetic Pathway Shikimates and Phenylpropanoids
Defined Bond Stereocenter Count 0.0
Egan Rule True
Taxonomy Direct Parent p-Hydroxybenzoic acid alkyl esters
Np Classifier Superclass Phenolic acids (C6-C1)