phthalic acid (CHEBI:29069)

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CHEBI:29069 - phthalic acid

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ChEBI Name	phthalic acid

ChEBI ID	CHEBI:29069

Definition	A benzenedicarboxylic acid cosisting of two carboxy groups at ortho positions.

Stars	This entity has been manually annotated by the ChEBI Team.

Secondary ChEBI IDs	CHEBI:26093, CHEBI:44902, CHEBI:8174, CHEBI:14832

Supplier Information	eMolecules:27524156, eMolecules:594744, ZINC000001530625

Download	Molfile XML SDF

more structures >>

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Marvin 09220616443D

18 18 0 0 0 0 999 V2000

-0.3199 0.6166 0.2661 C 0 0 0 0 0 0 0 0 0 0 0 0

0.6192 -0.3542 -0.2109 C 0 0 0 0 0 0 0 0 0 0 0 0

0.1372 -1.6330 -0.5981 C 0 0 0 0 0 0 0 0 0 0 0 0

-1.2276 -1.9568 -0.5384 C 0 0 0 0 0 0 0 0 0 0 0 0

-2.1480 -1.0025 -0.0844 C 0 0 0 0 0 0 0 0 0 0 0 0

-1.6958 0.2666 0.3106 C 0 0 0 0 0 0 0 0 0 0 0 0

0.0322 1.8874 0.7229 C 0 0 0 0 0 0 0 0 0 0 0 0

1.0520 2.0919 1.3657 O 0 0 0 0 0 0 0 0 0 0 0 0

-0.6598 2.8803 0.5184 O 0 0 0 0 0 0 0 0 0 0 0 0

1.9873 -0.1169 -0.3503 C 0 0 0 0 0 0 0 0 0 0 0 0

2.4295 0.9603 -0.7234 O 0 0 0 0 0 0 0 0 0 0 0 0

2.8355 -0.9730 -0.1170 O 0 0 0 0 0 0 0 0 0 0 0 0

0.7680 -2.3601 -0.9494 H 0 0 0 0 0 0 0 0 0 0 0 0

-1.5532 -2.8825 -0.8276 H 0 0 0 0 0 0 0 0 0 0 0 0

-3.1432 -1.2348 -0.0389 H 0 0 0 0 0 0 0 0 0 0 0 0

-2.4059 0.9242 0.6473 H 0 0 0 0 0 0 0 0 0 0 0 0

-0.4013 3.6754 0.7958 H 0 0 0 0 0 0 0 0 0 0 0 0

3.6939 -0.7888 -0.1883 H 0 0 0 0 0 0 0 0 0 0 0 0

6 1 4 0 0 0 0

2 1 4 0 0 0 0

7 1 1 0 0 0 0

5 6 4 0 0 0 0

4 5 4 0 0 0 0

3 4 4 0 0 0 0

2 3 4 0 0 0 0

10 2 1 0 0 0 0

8 7 2 0 0 0 0

9 7 1 0 0 0 0

11 10 2 0 0 0 0

12 10 1 0 0 0 0

3 13 1 0 0 0 0

4 14 1 0 0 0 0

5 15 1 0 0 0 0

6 16 1 0 0 0 0

9 17 1 0 0 0 0

12 18 1 0 0 0 0

M END): 17 ms

reading 18 atoms

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1 model in this collection. Use getProperty "modelInfo" or getProperty "auxiliaryInfo" to inspect them.

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18 atoms created

ModelSet: not autobonding; use forceAutobond=true to force automatic bond creation

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Molfile expand

Wikipedia	License
Tetrahydrocannabinol (THC) is a cannabinoid found in cannabis. It is the principal psychoactive constituent of Cannabis and one of at least 113 total cannabinoids identified on the plant. Although the chemical formula for THC (C21H30O2) describes multiple isomers, the term THC usually refers to the delta-9-THC isomer with chemical name (−)-trans-Δ9-tetrahydrocannabinol. It is a colorless oil.
Read full article at Wikipedia

Formula

C8H6O4

Net Charge

Average Mass

166.13084

Monoisotopic Mass

166.02661

InChI

InChI=1S/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12)

InChIKey

XNGIFLGASWRNHJ-UHFFFAOYSA-N

SMILES

OC(=O)c1ccccc1C(O)=O

Roles Classification
Chemical Role(s):	Bronsted acid A molecular entity capable of donating a hydron to an acceptor (Bronsted base). (via oxoacid )

Biological Role(s):	human xenobiotic metabolite Any human metabolite produced by metabolism of a xenobiotic compound in humans.

View more via ChEBI Ontology

ChEBI Ontology
Outgoing	phthalic acid (CHEBI:29069) has role human xenobiotic metabolite (CHEBI:76967) phthalic acid (CHEBI:29069) is a benzenedicarboxylic acid (CHEBI:26094) phthalic acid (CHEBI:29069) is conjugate acid of phthalate(1−) (CHEBI:30800)

Incoming	3,4-dihydroxyphthalic acid (CHEBI:17416) has functional parent phthalic acid (CHEBI:29069) 4,5-dihydroxyphthalic acid (CHEBI:17199) has functional parent phthalic acid (CHEBI:29069) 4-hydroxyphthalic acid (CHEBI:27600) has functional parent phthalic acid (CHEBI:29069) N-alkylphthalic monoamide (CHEBI:28900) has functional parent phthalic acid (CHEBI:29069) cyhalodiamide (CHEBI:87541) has functional parent phthalic acid (CHEBI:29069) phthalamide (CHEBI:38799) has functional parent phthalic acid (CHEBI:29069) phthalate ester (CHEBI:35484) has functional parent phthalic acid (CHEBI:29069) phthalylsulfathiazole (CHEBI:9336) has functional parent phthalic acid (CHEBI:29069) phthalate(1−) (CHEBI:30800) is conjugate base of phthalic acid (CHEBI:29069)

IUPAC Name

benzene-1,2-dicarboxylic acid

Synonyms	Sources
1,2-Benzenedicarboxylic acid	KEGG COMPOUND
o-benzenedicarboxylic acid	NIST Chemistry WebBook
ortho-phthalic acid	ChEBI
Phthalic acid	KEGG COMPOUND
PHTHALIC ACID	PDBeChem

Manual Xrefs	Databases
C01606	KEGG COMPOUND
DB02746	DrugBank
PHT	PDBeChem
Phthalic_acid	Wikipedia
View more database links

Registry Numbers	Types	Sources
27343	Gmelin Registry Number	Gmelin
608199	Reaxys Registry Number	Reaxys
88-99-3	CAS Registry Number	KEGG COMPOUND
88-99-3	CAS Registry Number	NIST Chemistry WebBook
88-99-3	CAS Registry Number	ChemIDplus

Citations	Types	Sources
10682108	PubMed citation	Europe PMC
15016950	PubMed citation	Europe PMC
16804812	PubMed citation	Europe PMC
9838120	PubMed citation	Europe PMC

Last Modified

15 March 2021

CHEBI:29069 - phthalic acid

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