Standard Compound Records

Database Entry: cq_07809

2D-Structure

3D-Structure

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Basic Information

Name:Phenylmercury acetate
Synonyms:Phenylmercury acetate;(Acetato)phenylmercury;(Acetato-O)phenylmercury;(Acetoxymercuri)benzene;112415-59-5;1337-06-0;61840-45-7;62-38-4;64684-45-3;8013-47-6;AI3-14668;Acetate de phenylmercure [ISO-French];Acetate phenylmercurique [French];Acetic acid, phenylmercury deriv.;Acetic acid, phenylmercury(II) salt;Acetoxyphenylmercury;Agrosan D;Agrosan GN 5;Algimycin 200;Anticon;Antimucin WBR;Antimucin WDR;Benzene, (acetoxymercuri)-;Benzene, (acetoxymercurio)-;Bufen;Bufen 30;CCRIS 4858;Caswell No. 656;Cekusil;Celmer;Ceresol;Contra Creme;Dyanacide;EINECS 200-532-5;EPA Pesticide Chemical Code 066003;Femma;Fenylmercuriacetat [Czech];Fenylmerkuriacetat [Czech];Fungicide R;Fungitox OR;Gallotox;HSDB 1670;Hexasan;Hexasan (fungicide);Hl-331;Hong nien;Hostaquick;Hostaquik;Intercide 60;Intercide PMA 18;Kwiksan;Liquiphene;Lorophyn;Meracen;Mercron;Mercuriphenyl acetate;Mercuron;Mercury(II) acetate, phenyl-;Mercury, (acetato)phenyl-;Mercury, (acetato-O)phenyl-;Mercury, (acetato-kappaO)phenyl-;Mercury, acetoxyphenyl-;Mergal A 25;Mersolite;Mersolite 8;Mersolite D;Metasol 30;NSC 35670;Neantina;Norforms;Nuodex PMA 18;Nylmerate;Octan fenylrtutnaty [Czech];PHENYLMERCURY ACETATE;PMA;PMA (fungicide);PMAC;PMAL;PMAS;Pamisan;Panomatic;Parasan;Parasan (bactericide);Phenmad;Phenomercuric acetate;Phenyl mercuric acetate;Phenylmercuriacetate;Phenylmercuric Acetate [USAN];Phenylmercuric acetate;Phenylmercuric acetate [UN1674] [Poison];Phenylmercury acetate [BSI:ISO];Phenylmercury acetate [Mercury and mercury compounds];Phenylmercury(II) acetate;Phenylquecksilberacetat [German];Phenylquecksilberacetate;Phix;Programin;Purasan-SC-10;Puraturf 10;Quicksan;Quicksan 20;RCRA waste no. P092;RCRA waste number P092;Riogen;Ruberon;Samtol;Sanitized SPG;Sanitol;Sanmicron;Sc-110;Scutl;Seed Dressing R;Seedtox;Setrete;Shimmerex;Spor-Kil;Spruce Seal;Tag;Tag (VAN);Tag 331;Tag HL 331;Tag fungicide;Trigosan;Troysan 30;Troysan PMA 30;UN1674;Verdasan;Verdasan (VAN);Volpar;Zaprawa Nasienna R;Ziarnik;acetic acid, phenylmercury;ethanoic acid, phenylmercury;(Aceto)phenylmercury;(Acetoxymercurio)-benzene;Advacide PMA 18;Agrosan;Algimycin;Ceresan universal;Cosan PMA;FMA;Fungitox;Leytosan;Mergal A25;Nildew AC 30;Nuodex PMA 18;Phenylmercury deriv.;Phenylmercury(II)Acetate;PMacetate;Shimmer-ex;Tag HL-331;Unisan;acetic acid; phenylmercury;ethanoic acid
Molecular Weight:337.74586
Formula:C8H9HgO2
CAS:112415-59-5;1337-06-0;61840-45-7;62-38-4;64684-45-3;8013-47-6
Isomeric SMILES:CC(=O)O.C1=CC=C(C=C1)[Hg]
Canonical SMILES:CC(=O)O.C1=CC=C(C=C1)[Hg]
InChI:InChI=1/C6H5.C2H4O2.Hg/c1-2-4-6-5-3-1;1-2(3)4;/h1-5H;1H3,(H,3,4);
Experimental Water Solubility:4370 mg/L [TOMLIN,C (1994)]
Predicted Water Solubility:
Experimental LogP(octanol-water):0.71 [HANSCH,C ET AL. (1995)]
Predicted LogP(octanol-water):

Biology and Chemistry related

KEGG Compound ID:C11151
PubChem SID:149001
PubChem CID:566
ChemIDplus:000062384
CHEBI:27684
HMDB:
PDB Component ID:
MetaCyc ID:|CPD-901|
UM-BBD ID:|c0093|
BMRB ID:

NMR related

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C1201419,7,8,9N_AN_A22.9N_AN_AN_A
2C313914,15,211129.0N_AN_AN_A
3C3141013,16,322129.0N_AN_AN_A
4C3151013,17,433129.0N_AN_AN_A
5C3161114,18,544132.5N_AN_AN_A
6C3171115,18,655132.5N_AN_AN_A
7C4181216,17,10N_AN_A128.5N_AN_AN_A
8C4191320,12,1177177.0N_AN_AN_A
9O12819,188N_AN_AN_AN_A
10O11719N_AN_AN_AN_AN_AN_A
11Hg10618N_AN_AN_AN_AN_AN_A
12H7520N_AN_A2.08N_AN_AN_A
13H8520N_AN_A2.08N_AN_AN_A
14H9520N_AN_A2.08N_AN_AN_A
15H2213N_AN_A7.26N_AN_AN_A
16H3314N_AN_A7.26N_AN_AN_A
17H4315N_AN_A7.26N_AN_AN_A
18H5416N_AN_A7.26N_AN_AN_A
19H6417N_AN_A7.26N_AN_AN_A
20H1112N_AN_A12.35N_AN_AN_A

Mass Spectra related

C12N14 Mass data:339.030880533
C13N14 Mass data:347.057719236
C12N15 Mass data:339.030880533
C13N15 Mass data:347.057719236

Miscellanea

Order_Status:DONE
Organism:afer243159; anae240017; bpse28450; cglu196627-1; cglu196627; cjei306537; ddes207559; deth61435; dvul882; fnuc190304; gkau235909; gsul35554; gvio251221; hmar272569; hsp64091; iloi283942; laci272621; llac1360; lpne272624; mcap243233; mlot381; msme246196; mtbcdc; mtbrv; neur228410; nfar247156; noce323261; nsp103690; parc259536; pcar338963; psp117; ptor263820; rsph272943; sepi176280; smel382; spne1313; spom246200; ssol2287; ssp1148; tthe300852; tvol50339; vfis312309
Location:
Isomer:
Salt:
Data Source:kegg;biocyc;um-bbd
Similar Structure:
Comments: drug