9-Acridinecarboxylic acid (CED0034298)

Record Information

Version

1.0

Creation Date

2016-06-03 13:39:30 UTC

Update Date

2026-08-19 08:37:04 UTC

SynCED ID

CED0034298

Secondary Accession Numbers

CHEM045756

Identification

Common Name

9-Acridinecarboxylic acid

Class

Small Molecule

Description

9-Acridinecarboxylic acid belongs to the benzoquinolines, a subclass of quinolines and derivatives within the organic compounds. It is an organoheterocyclic compound with the formula C14H9NO2 and an average molecular weight of 223.23 g/mol.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
ACRIDINE-9-carboxylate	Generator
ACA acridine CPD	MeSH
9-Acridine carboxylic acid	ChEMBL
9-Acridine carboxylate	Generator

Chemical Formula

C₁₄H₉NO₂

Average Molecular Mass

223.231 g/mol

Monoisotopic Mass

223.063 g/mol

CAS Registry Number

5336-90-3

IUPAC Name

acridine-9-carboxylic acid

Traditional Name

acridine-9-carboxylic acid

SMILES

OC(=O)C1=C2C=CC=CC2=NC2=CC=CC=C12

InChI Identifier

InChI=1S/C14H9NO2/c16-14(17)13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13/h1-8H,(H,16,17)

InChI Key

IYRYQBAAHMBIFT-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as acridines. These are organic compounds containing the acridine moiety, a linear tricyclic heterocycle which consists of two benzene rings joined by a pyridine ring.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Quinolines and derivatives

Sub Class

Benzoquinolines

Direct Parent

Acridines

Alternative Parents

Substituents

Acridine
Quinoline-4-carboxylic acid
Pyridine carboxylic acid
Pyridine carboxylic acid or derivatives
Pyridine
Benzenoid
Heteroaromatic compound
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Azacycle
Organic nitrogen compound
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen compound
Organooxygen compound
Organonitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Organoleptic Effects

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.06 g/L	ALOGPS
logP	2.57	ALOGPS
logP	1.25	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	0.75	ChemAxon
pKa (Strongest Basic)	6.81	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	50.19 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	63.31 m³·mol⁻¹	ChemAxon
Polarizability	23.04 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-05fr-0090000000-a19736aed9f4641fdcf8	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0a4i-0090000000-9eb2d3100865b146c862	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0a4i-0290000000-a787d0894ce98d59593d	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-00di-0390000000-b9962b9a23d7752d9bd3	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-00b9-0950000000-0566fb371bbc3cc8250b	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-004i-0910000000-a29b6405ff92cafa6103	Not Available	View Spectrum

Toxicity Profile

Toxicity Values

Toxicity Value	Organism	Dose Descriptor	Route of Exposure	Predicted or Experimental	Toxicity Rating	Reference
2720.0 Log mg/kg [1500:4800]	Rat	LD50	oral	predicted	Not Available	Not Available

Toxicity / Toxin Class

Not Available

Mechanism of Toxicity

Not Available

Carcinogenicity (IARC Classification)

Not Available

Minimum Risk Level

Not Available

Symptoms

Not Available

Treatment

Not Available

Health Effects

Health Effect	Relationship	Direction	Description	Reference

Exposure Sources

Source ID	Source	Sector	Reference
CEDs000685	Ceramics?Ceramics can be a source of synthetic chemical contamination through various additives and processing agents used in their production.	Building & Construction	PubChem
CEDs000696	Nanotechnology?Nanotechnology involves the manipulation of materials at the molecular or atomic level, typically within the range of 1 to 100 nanometers.	Industrial manufacturing & chemical processing	PubChem
CEDs000739	Inks?Inks are complex mixtures composed of pigments or dyes, solvents, resins, and additives used primarily for printing and writing applications.	Paper, pulp & fiber products	PubChem
CEDs000744	Water, Wastewater, & Sewage Treatment?Water, wastewater, and sewage treatment processes are critical for managing and mitigating pollutants in water systems.	Wastewater, sanitation & biosolids	PubChem
CEDs02270	River	Aquatic systems & sediments	PMC11593937

Pathways

0 pathwaysPathway Source: PathBank

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets

Structure	Protein	UniProt ID	Organism	Relationship	Details
Click to view 3D structure	Trans-cinnamate 4-monooxygenase	Q04468	Helianthus tuberosus	Predicted (SEA)	Prediction Confidence Score 0.5 Applicability Domain 0.5 Statistical Significance 2.00e-05 Supporting Reference Compounds 1 E-value 0.155698
Click to view 3D structure	Protein deacetylase HDAC6	Q9UBN7	Humans	Predicted (SEA)	Prediction Confidence Score 0.388 Applicability Domain 0.425 Statistical Significance 0.0106 Supporting Reference Compounds 553 E-value 82.6759
Click to view 3D structure	Histone deacetylase 5	Q9UQL6	Humans	Predicted (SEA)	Prediction Confidence Score 0.388 Applicability Domain 0.425 Statistical Significance 0.0035 Supporting Reference Compounds 172 E-value 27.5586
Click to view 3D structure	Dual specificity tyrosine-phosphorylation-regulated kinase 1A	Q13627	Humans	Predicted (SEA)	Prediction Confidence Score 0.37 Applicability Domain 0.39 Statistical Significance 0.0246 Supporting Reference Compounds 906 E-value 191.898
Click to view 3D structure	Histone deacetylase 9	Q9UKV0	Humans	Predicted (SEA)	Prediction Confidence Score 0.366 Applicability Domain 0.425 Statistical Significance 0.0039 Supporting Reference Compounds 126 E-value 30.1276
Click to view 3D structure	Histone deacetylase 7	Q8WUI4	Humans	Predicted (SEA)	Prediction Confidence Score 0.366 Applicability Domain 0.425 Statistical Significance 0.0046 Supporting Reference Compounds 148 E-value 35.4992
Click to view 3D structure	Histone deacetylase 4	P56524	Humans	Predicted (SEA)	Prediction Confidence Score 0.362 Applicability Domain 0.421 Statistical Significance 0.0059 Supporting Reference Compounds 185 E-value 46.2424
Click to view 3D structure	Dual specificity protein kinase CLK1	P22518	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.359 Applicability Domain 0.39 Statistical Significance 6.10e-04 Supporting Reference Compounds 56 E-value 4.7488
Click to view 3D structure	Dual specificity tyrosine-phosphorylation-regulated kinase 2	Q92630	Humans	Predicted (SEA)	Prediction Confidence Score 0.354 Applicability Domain 0.39 Statistical Significance 0.0058 Supporting Reference Compounds 196 E-value 44.8412
Click to view 3D structure	Acetylcholinesterase	P22303	Humans	Predicted (SEA)	Prediction Confidence Score 0.352 Applicability Domain 0.421 Statistical Significance 0.0155 Supporting Reference Compounds 406 E-value 120.355
Click to view 3D structure	Cyclin-dependent kinase 5	Q00535	Humans	Predicted (SEA)	Prediction Confidence Score 0.351 Applicability Domain 0.39 Statistical Significance 0.0301 Supporting Reference Compounds 779 E-value 234.715
Click to view 3D structure	Substance-K receptor	P21452	Humans	Predicted (SEA)	Prediction Confidence Score 0.35 Applicability Domain 0.37 Statistical Significance 0.0096 Supporting Reference Compounds 118 E-value 74.5796
Click to view 3D structure	Neuromedin-K receptor	P29371	Humans	Predicted (SEA)	Prediction Confidence Score 0.35 Applicability Domain 0.37 Statistical Significance 0.0113 Supporting Reference Compounds 57 E-value 87.9696
Click to view 3D structure	Histone deacetylase 1	Q13547	Humans	Predicted (SEA)	Prediction Confidence Score 0.349 Applicability Domain 0.421 Statistical Significance 0.0233 Supporting Reference Compounds 497 E-value 181.7
Click to view 3D structure	Metallo-beta-lactamase IMP-1	P52699	Serratia marcescens	Predicted (SEA)	Prediction Confidence Score 0.348 Applicability Domain 0.407 Statistical Significance 8.00e-05 Supporting Reference Compounds 2 E-value 0.622794
Click to view 3D structure	Amyloid-beta precursor protein	P05067	Humans	Predicted (SEA)	Prediction Confidence Score 0.348 Applicability Domain 0.421 Statistical Significance 0.0059 Supporting Reference Compounds 109 E-value 45.8532
Click to view 3D structure	Cyclin-dependent kinase 2	P24941	Humans	Predicted (SEA)	Prediction Confidence Score 0.345 Applicability Domain 0.39 Statistical Significance 0.0446 Supporting Reference Compounds 1029 E-value 347.13
Click to view 3D structure	Dual specificity tyrosine-phosphorylation-regulated kinase 1B	Q9Y463	Humans	Predicted (SEA)	Prediction Confidence Score 0.343 Applicability Domain 0.39 Statistical Significance 0.0187 Supporting Reference Compounds 377 E-value 145.422
Click to view 3D structure	Dual specificity protein kinase CLK4	Q9HAZ1	Humans	Predicted (SEA)	Prediction Confidence Score 0.341 Applicability Domain 0.39 Statistical Significance 0.0349 Supporting Reference Compounds 742 E-value 271.694
Click to view 3D structure	Nicotinate phosphoribosyltransferase	Q6XQN6	Humans	Predicted (SEA)	Prediction Confidence Score 0.338 Applicability Domain 0.4 Statistical Significance 1.70e-04 Supporting Reference Compounds 12 E-value 1.32344
Click to view 3D structure	Dual specificity protein kinase CLK4	O35493	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.337 Applicability Domain 0.39 Statistical Significance 5.40e-04 Supporting Reference Compounds 33 E-value 4.20386
Click to view 3D structure	Dual specificity protein kinase CLK2	O35491	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.337 Applicability Domain 0.39 Statistical Significance 5.30e-04 Supporting Reference Compounds 30 E-value 4.12601
Click to view 3D structure	Cytochrome P450 1A2	P05177	Humans	Predicted (SEA)	Prediction Confidence Score 0.336 Applicability Domain 0.362 Statistical Significance 0.0294 Supporting Reference Compounds 793 E-value 228.799
Click to view 3D structure	Poly [ADP-ribose] polymerase tankyrase-2	Q9H2K2	Humans	Predicted (SEA)	Prediction Confidence Score 0.335 Applicability Domain 0.351 Statistical Significance 0.003 Supporting Reference Compounds 90 E-value 23.5883
Click to view 3D structure	Poly [ADP-ribose] polymerase tankyrase-1	O95271	Humans	Predicted (SEA)	Prediction Confidence Score 0.335 Applicability Domain 0.351 Statistical Significance 0.0037 Supporting Reference Compounds 94 E-value 28.6485