Standard Compound Records

Database Entry: cq_01047

2D-Structure

3D-Structure

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Basic Information

Name:Phthalate;Phthalic acid;1,2-Benzenedicarboxylic acid
Synonyms:Phthalate;Phthalic acid;1,2-Benzenedicarboxylic acid;10197-71-4;15656-86-7;15968-01-1;29801-94-3;33227-10-0;4-09-00-03167 (Beilstein Handbook Reference);4409-98-7;5793-85-1;6838-85-3;827-27-0;877-24-7;88-99-3;AI3-02409;Acide phtalique [French];BRN 0608199;Benzene-1,2-dicarboxylic acid;CCRIS 1446;EINECS 201-873-2;HSDB 1339;Kyselina ftalova [Czech];NSC 5348;O-Phthalic acid;PHTHALIC ACID;o-Benzenedicarboxylic acid;o-Dicarboxybenzene;phthalic acid;Alizarinate;Alizarinic acid;M 2;Naphthalinate;Naphthalinic acid;Phthalinate;Phthalinic acid;Sunftal 20;o-Benzenedicarboxylate;o-Carboxybenzoate;o-Carboxybenzoic acid
Molecular Weight:166.13084
Formula:C8H6O4
CAS:10197-71-4;15656-86-7;15968-01-1;29801-94-3;33227-10-0;4409-98-7;5793-85-1;6838-85-3;827-27-0;877-24-7;88-99-3
Isomeric SMILES:C1=CC=C(C(=C1)C(=O)O)C(=O)O
Canonical SMILES:C1=CC=C(C(=C1)C(=O)O)C(=O)O
InChI:InChI=1/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12)
Experimental Water Solubility:7.01 mg/mL at 25 oC [YALKOWSKY,SH & DANNENFELSER,RM (1992)]
Predicted Water Solubility:3.12 mg/mL [Predicted by ALOGPS]
Experimental LogP(octanol-water):0.73 [HANSCH,C ET AL. (1995)]
Predicted LogP(octanol-water):1.22 [Predicted by ALOGPS]; 1.3 [Predicted by PubChem via XLOGP]

Biology and Chemistry related

KEGG Compound ID:C01606
PubChem SID:149969
PubChem CID:1017
ChemIDplus:000088993
CHEBI:29069
HMDB:|HMDB02107|
PDB Component ID:|PHT|
MetaCyc ID:|PHTHALATE|
UM-BBD ID:|c0181|
BMRB ID:

NMR related

MMCD Experimental_NMR: expnmr_00406 ||

HMDB_EXPERIMENTAL_HSQC: HMDB02107||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C311612,13,311134.0N_AN_A132.9
2C312611,14,421134.0N_AN_A132.9
3C313711,17,533130.0N_AN_A128.6
4C314712,18,643130.0N_AN_A128.6
5C417913,18,1555133.0N_AN_A131.4
6C418914,17,1665133.0N_AN_A131.4
7C415817,9,777169.5N_AN_A168.8
8C416818,10,887169.5N_AN_A168.8
9O9515,199N_AN_AN_AN_A
10O10516,2119N_AN_AN_AN_A
11O7415109N_AN_AN_AN_A
12O8416129N_AN_AN_AN_A
13H3211N_AN_A7.81N_AN_AN_A
14H4212N_AN_A7.81N_AN_AN_A
15H5313N_AN_A8.34N_AN_AN_A
16H6314N_AN_A8.34N_AN_AN_A
17H119N_AN_A12.8N_AN_AN_A
18H2110N_AN_A12.8N_AN_AN_A

Mass Spectra related

HMDB_MASS_SPEC: HMDB02107||

C12N14 Mass data:166.026608681
C13N14 Mass data:174.053447383
C12N15 Mass data:166.026608681
C13N15 Mass data:174.053447383

Miscellanea

Order_Status:DONE
Organism:aci; atc; atu; bba; bbr; bma; bmb; bme; bms; bps; bur; ccr; cgb; cgl; chy; cjk; cps; cta; cte; cvi; daga; dame; deh; det; dfru; dme; dmgr; dncr; dvu; dyli; ecc; ece; ecj; eco; ecs; gsu; gvi; hma; ilo; lpf; lpn; lpp; map; mbo; mpa; mtu; ngo; nma; nme; nph; oih; pfl; pha; ppu; psb; psp; pst; rba; reu; rpa; rso; rsp; s; k; sec; sil; sme; spt; stm; stt; sty; tvo; vfi; xac; xcb; xcc; zmo; aau; abo; aha; aph; art; azo; bci; bmf; bpm; bte; btl; bxe; cff; cno; cya; cyb; ech; emte; fal; fth; gfo; hac; hch; hne; hpa; hwa; ko; lwe; mav; mes; mge; msm; mst; mxa; nse; pen; pol; reh; ret; rha; saa; sao; sat; spd; sru; tbr; hsa; bpse28450; bsui204722; btha57975; meta; msme246196; mxan246197; psyr223283; reut264198; rpal258594; stok111955; afm; ani; aor; bay; bbk; bbt; bml; bmn; bmv; bov; bpd; bpl; bra; cba; cbd; cbf; cbh; ccv; cha; cjd; cjj; ckl; cmi; fps; ftw; hbu; mbb; mms; mpt; pap; rde; rme; sen; sit; swi; vei; xau; ypi
Location:Fridge C UW Box 2 E2
Isomer:
Salt:
Data Source:kegg;pdb;hmdb;biocyc;um-bbd
Similar Structure:
Comments: