Standard Compound Records

Database Entry: cq_03561

2D-Structure

3D-Structure

(Powered by ChemAxon Marvin)

Basic Information

Name:Terephthalate;Terephthalic acid;1,4-Benzenedicarboxylic acid
Synonyms:Terephthalate;Terephthalic acid;1,4-Benzenedicarboxylic acid;100-21-0;4-09-00-03301 (Beilstein Handbook Reference);AI3-16108;Acide terephtalique [French];BRN 1909333;CCRIS 2786;EINECS 202-830-0;HSDB 834;Kyselina tereftalova [Czech];NSC 36973;TA 12;TA-33MP;TEREPHTHALIC ACID;Tephthol;WR 16262;p-Benzenedicarboxylic acid;p-Carboxybenzoic acid;p-Dicarboxybenzene;p-Phthalic acid;para-Phthalic acid;benzene-1,4-dicarboxylic acid;1,4-Benzenedicarboxylate;Benzene-p-dicarboxylate;Benzene-p-dicarboxylic acid;Kyselina tereftalova;Kyselina terftalova;P-Phthelate;P-Phthelic acid;TEREPHTHALICACID;TPA;acide terephtalique;p-Benzenedicarboxylate;p-Phthalate;terephthalic acid pure;1,4-dicarboxybenzene
Molecular Weight:166.13084
Formula:C8H6O4
CAS:100-21-0
Isomeric SMILES:C1=CC(=CC=C1C(=O)O)C(=O)O
Canonical SMILES:C1=CC(=CC=C1C(=O)O)C(=O)O
InChI:InChI=1/C8H6O4/c9-7(10)5-1-2-6(4-3-5)8(11)12/h1-4H,(H,9,10)(H,11,12)
Experimental Water Solubility:0.015 mg/mL at 20 oC [YALKOWSKY,SH & DANNENFELSER,RM (1992)]
Predicted Water Solubility:2.31 mg/mL [Predicted by ALOGPS]
Experimental LogP(octanol-water):2.00 [HANSCH,C ET AL. (1995)]
Predicted LogP(octanol-water):1.01 [Predicted by ALOGPS]; 1.3 [Predicted by PubChem via XLOGP]

Biology and Chemistry related

KEGG Compound ID:C06337
PubChem SID:150562
PubChem CID:7489
ChemIDplus:000100210
CHEBI:30043
HMDB:|HMDB02428|
PDB Component ID:
MetaCyc ID:|TEREPHTHALATE|
UM-BBD ID:|c0184|
BMRB ID:

NMR related

HMDB_EXPERIMENTAL_HSQC: HMDB02428||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C311513,17,311130.0N_AN_AN_A
2C313511,18,521130.0N_AN_AN_A
3C312514,17,431130.0N_AN_AN_A
4C314512,18,641130.0N_AN_AN_A
5C417711,12,1555135.5N_AN_AN_A
6C418713,14,1665135.5N_AN_AN_A
7C415617,7,977169.5N_AN_AN_A
8C416618,8,1087169.5N_AN_AN_A
9O731599N_AN_AN_AN_A
10O8316119N_AN_AN_AN_A
11O9415,1109N_AN_AN_AN_A
12O10416,2129N_AN_AN_AN_A
13H3211N_AN_A8.09N_AN_AN_A
14H5213N_AN_A8.09N_AN_AN_A
15H4212N_AN_A8.09N_AN_AN_A
16H6214N_AN_A8.09N_AN_AN_A
17H119N_AN_A12.8N_AN_AN_A
18H2110N_AN_A12.8N_AN_AN_A

Mass Spectra related

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:map; bxe; ko; hsa; meta
Location:Fridge C UW Box 4 G4
Isomer:
Salt:
Data Source:kegg;hmdb;biocyc;um-bbd
Similar Structure:
Comments: