Standard Compound Records

Database Entry: cq_04173

2D-Structure

3D-Structure

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Basic Information

Name:2,4,5-Trichlorophenoxyacetic acid
Synonyms:2,4,5-Trichlorophenoxyacetic acid;(2,4,5-Trichloor-fenoxy)-azijnzuur [Dutch];(2,4,5-Trichlor-phenoxy)-essigsaeure [German];2,4,5-T;2,4,5-T [BSI:ISO];2,4,5-T [Chlorophenoxy herbicides];2,4,5-T acid;4-06-00-00973 (Beilstein Handbook Reference);93-76-5;AI3-14656;Acetic acid, (2,4,5-trichlorophenoxy)-;Acide 2,4,5-trichloro phenoxyacetique [French];Acido (2,4,5-tricloro-fenossi)-acetico [Italian];Arbokan;BCF-Bushkiller;BRN 2055620;Brush Killer;Brush RHAP;Brush-off 445 low volatile brush killer;Brushtox;CCRIS 1466;Caswell No. 881;Cido (2,4,5-tricloro-fenossi)-acetico [Italian];Crossbow;Debroussaillant concentre;Debroussaillant super concentre;Decamine 4T;Ded-Weed;Ded-weed brush killer;Ded-weed lv-6 brush kil and t-5 brush kil;EINECS 202-273-3;EPA Pesticide Chemical Code 082001;Envert-T;Estercide t-2 and t-245;Farmco fence rider;Fence rider;Forron;Forst U 46;Fortex;Fruitone A;HSDB 1145;Inverton 245;Kwas 2,4,5-trojchlorofenoksyoctowy [Polish];Line rider;Lo-vol;NSC 430;Phortox;RCRA waste no. U232;RCRA waste number U232;Reddon;Reddox;Spontox;Super D Weedone;T-Nox;Tippon;Tippontormona;Trioxon;VEON;Veon 245;Verton 2T;Visko Rhap;Visko rhap low volatile ester;2-(2,4,5-trichlorophenoxy)acetic acid;2-(2,4,5-trichlorophenoxy)ethanoic acid
Molecular Weight:255.4825
Formula:C8H5Cl3O3
CAS:93-76-5
Isomeric SMILES:C1=C(C(=CC(=C1Cl)Cl)Cl)OCC(=O)O
Canonical SMILES:C1=C(C(=CC(=C1Cl)Cl)Cl)OCC(=O)O
InChI:InChI=1/C8H5Cl3O3/c9-4-1-6(11)7(2-5(4)10)14-3-8(12)13/h1-2H,3H2,(H,12,13)
Experimental Water Solubility:278 mg/L [HARTLEY,D & KIDD,H (1983)]
Predicted Water Solubility:0.07 mg/ml [Predicted by ALOGPS]
Experimental LogP(octanol-water):3.31 [HANSCH,C ET AL. (1995)]
Predicted LogP(octanol-water):3.44 [Predicted by ALOGPS]

Biology and Chemistry related

KEGG Compound ID:C07100
PubChem SID:150198
PubChem CID:1480
ChemIDplus:000093765
CHEBI:
HMDB:
PDB Component ID:
MetaCyc ID:
UM-BBD ID:|c0361|
BMRB ID:|2_4_5_trichlorophenoxyacetic_acid|

NMR related

MMCD Experimental_NMR: expnmr_00654 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C3131218,15,322118.0N_AN_A115.4
2C3121116,14,211133.0N_AN_A130.5
3C2191817,11,4,53367.0N_AN_A65.5
4C4181713,16,1177154.0N_AN_A152.7
5C4151413,14,755132.5N_AN_A130.2
6C4161512,18,866122.0N_AN_A121.1
7C4141312,15,644127.0N_AN_A123.1
8C4171619,10,988173.0N_AN_A169.2
9O10917,11212N_AN_AN_AN_A
10O98171312N_AN_AN_AN_A
11O111019,181414N_AN_AN_AN_A
12Cl76151010N_AN_AN_AN_A
13Cl87161111N_AN_AN_AN_A
14Cl651499N_AN_AN_AN_A
15H4419N_AN_A4.79N_AN_AN_A
16H5419N_AN_A4.79N_AN_AN_A
17H3313N_AN_A7.44N_AN_AN_A
18H2212N_AN_A7.8N_AN_AN_A
19H1110N_AN_A12.35N_AN_AN_A

Mass Spectra related

C12N14 Mass data:253.930427157
C13N14 Mass data:261.957265859
C12N15 Mass data:253.930427157
C13N15 Mass data:261.957265859

Miscellanea

Order_Status:DONE
Organism:map; ko
Location:Fridge C UW Box 5 E2
Isomer:
Salt:
Data Source:kegg;um-bbd
Similar Structure:
Comments: