Naphtalenedicarboxaldehyd (CED0190845)

Record Information

Version

1.0

Creation Date

2016-06-03 13:38:22 UTC

Update Date

2026-08-18 21:52:29 UTC

SynCED ID

CED0190845

Secondary Accession Numbers

CHEM045739

Identification

Common Name

Naphtalenedicarboxaldehyd

Class

Small Molecule

Description

Naphtalenedicarboxaldehyd is an organic compound with the formula C12H8O2 and an average molecular weight of 184.19 g/mol. Naphtalenedicarboxaldehyd belongs to the naphthalenes, a class of benzenoids within the organic compounds. This substance is found in or released from one recorded source: food, food processing & cookware (food contact materials). Recorded exposure routes for this compound include inhalation, oral, and touch.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2,3-NDA	MeSH
2,3-Naphthalenedicarbaldehyde	MeSH
2,3-Naphthalenedicarboxaldehyde	MeSH
Naphthalene-2,3-dialdehyde	MeSH
Naphthalene-2,3-dicarboxaldehyde	MeSH

Chemical Formula

C₁₂H₈O₂

Average Molecular Mass

184.194 g/mol

Monoisotopic Mass

184.052 g/mol

CAS Registry Number

7149-49-7

IUPAC Name

naphthalene-2,3-dicarbaldehyde

Traditional Name

naphthalene-2,3-dicarbaldehyde

SMILES

O=CC1=CC2=CC=CC=C2C=C1C=O

InChI Identifier

InChI=1S/C12H8O2/c13-7-11-5-9-3-1-2-4-10(9)6-12(11)8-14/h1-8H

InChI Key

ZIPLKLQPLOWLTM-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as naphthalenes. Naphthalenes are compounds containing a naphthalene moiety, which consists of two fused benzene rings.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Naphthalenes

Sub Class

Not Available

Direct Parent

Naphthalenes

Alternative Parents

Substituents

Naphthalene
Aryl-aldehyde
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Aldehyde
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic 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	0.049 g/L	ALOGPS
logP	2.23	ALOGPS
logP	2.39	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Basic)	-6.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	34.14 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	55.68 m³·mol⁻¹	ChemAxon
Polarizability	19 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted GC-MS	Predicted GC-MS Spectrum	splash10-001i-0900000000-00f5b4e39c6985ec91ee	Not Available	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum	Not Available	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-000i-0900000000-10f6d9dee60d1f5a5ca6	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-000i-0900000000-12672d60cc30ad341d3b	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-066r-0900000000-1ab76ed761400c30717f	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-001i-0900000000-a1b7e6aeffb371281a74	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-001i-0900000000-2e5030e1fe121b5a99a1	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0a7i-0900000000-268de46145587e70ea31	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-000i-0900000000-71d471c1cfb971628296	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0a6r-0900000000-a2bdfa163e4916db68d0	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-05o0-0900000000-9b6782e6d0dfcfa6b588	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0a6r-0900000000-1994ad472cd5011898ab	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-004i-0900000000-e8aba3d0757ea056d0a8	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0560-0900000000-22b9e687a747bf9cde9f	Not Available	View Spectrum

Toxicity Profile

Toxicity Values

Toxicity Value	Organism	Dose Descriptor	Route of Exposure	Predicted or Experimental	Toxicity Rating	Reference
2288.0 Log mg/kg [1300:4100]	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
CEDs000494	Food contact materials?Food contact materials refer to substances and products that are intended to come into contact with food during processing, packaging, or preparation.	Food, food processing & cookware	Not Available
CEDs000519	Electrodes?Electrodes, used in various electrical and electronic applications, can be a source of synthetic chemical contamination due to the materials from which they are constructed and the processes involved in their manufacturing.	Electrical & Electronic Equipment	PubChem
CEDs000524	Hybrid Capacitors?Hybrid capacitors are energy storage devices that combine the properties of electrolytic and supercapacitors, utilizing a combination of electrochemical principles to achieve higher energy density and power density.	Electrical & Electronic Equipment	PubChem
CEDs000561	Perfumes Within Detergents And Soaps?Perfumes within detergents and soaps are synthetic fragrance compounds added to enhance the sensory experience of cleaning products.	Household cleaning & consumer products	PubChem
CEDs000613	Depilatories?Depilatories are products designed to remove unwanted hair through the application of synthetic chemicals that break down the protein structure of hair, facilitating its removal.	Personal care & cosmetics	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

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	Carbonic anhydrase 14	Q9ULX7	Humans	Predicted (SEA)	Prediction Confidence Score 0.252 Applicability Domain 0.276 Low confidence Statistical Significance 0.0589 Supporting Reference Compounds 172 E-value 458.765
Click to view 3D structure	Beta-lactamase	P00811	Escherichia coli (strain K12)	Predicted (SEA)	Prediction Confidence Score 0.251 Applicability Domain 0.37 Statistical Significance 0.001 Supporting Reference Compounds 35 E-value 7.94062
Click to view 3D structure	Carbonic anhydrase 4	P22748	Humans	Predicted (SEA)	Prediction Confidence Score 0.251 Applicability Domain 0.276 Low confidence Statistical Significance 0.0532 Supporting Reference Compounds 193 E-value 414.391
Click to view 3D structure	Carbonic anhydrase 7	P43166	Humans	Predicted (SEA)	Prediction Confidence Score 0.25 Applicability Domain 0.276 Low confidence Statistical Significance 0.0829 Supporting Reference Compounds 242 E-value 645.059
Click to view 3D structure	Replicase polyprotein 1ab	K9N7C7	Middle East respiratory syndrome-related coronavirus (isolate United Kingdom/H123990006/2012)	Predicted (SEA)	Prediction Confidence Score 0.25 Applicability Domain 0.355 Statistical Significance 0.0028 Supporting Reference Compounds 48 E-value 22.187
Click to view 3D structure	Replicase polyprotein 1ab	P0DTD1	SARS-CoV-2	Predicted (SEA)	Prediction Confidence Score 0.249 Applicability Domain 0.355 Statistical Significance 0.0638 Supporting Reference Compounds 215 E-value 496.6
Click to view 3D structure	Epidermal growth factor receptor	P00533	Humans	Predicted (SEA)	Prediction Confidence Score 0.247 Applicability Domain 0.355 Statistical Significance 0.4413 Supporting Reference Compounds 1301 E-value 3435.41
Click to view 3D structure	Carbonic anhydrase 6	P23280	Humans	Predicted (SEA)	Prediction Confidence Score 0.246 Applicability Domain 0.276 Low confidence Statistical Significance 0.0492 Supporting Reference Compounds 151 E-value 383.33
Click to view 3D structure	Tyrosine-protein kinase Lck	P06239	Humans	Predicted (SEA)	Prediction Confidence Score 0.246 Applicability Domain 0.355 Statistical Significance 0.4404 Supporting Reference Compounds 1130 E-value 3428.17
Click to view 3D structure	Carbonic anhydrase	Q5AJ71	Candida albicans (strain SC5314 / ATCC MYA-2876) (Yeast)	Predicted (SEA)	Prediction Confidence Score 0.245 Applicability Domain 0.37 Statistical Significance 0.0285 Supporting Reference Compounds 68 E-value 221.637
Click to view 3D structure	Glutamate racemase	Q03469	Lactobacillus fermentum	Predicted (SEA)	Prediction Confidence Score 0.244 Applicability Domain 0.244 Low confidence Statistical Significance 0.0063 Supporting Reference Compounds 1 E-value 48.8893
Click to view 3D structure	Endothelin-converting enzyme 2	P0DPD6	Humans	Predicted (SEA)	Prediction Confidence Score 0.243 Applicability Domain 0.243 Low confidence Statistical Significance 8.00e-04 Supporting Reference Compounds 1 E-value 6.22794
Click to view 3D structure	Trans-cinnamate 4-monooxygenase	Q04468	Helianthus tuberosus	Predicted (SEA)	Prediction Confidence Score 0.242 Applicability Domain 0.242 Low confidence Statistical Significance 0.0035 Supporting Reference Compounds 1 E-value 26.9358
Click to view 3D structure	Carbonic anhydrase 5A, mitochondrial	P35218	Humans	Predicted (SEA)	Prediction Confidence Score 0.242 Applicability Domain 0.276 Low confidence Statistical Significance 0.0798 Supporting Reference Compounds 165 E-value 621.47
Click to view 3D structure	NAD-dependent histone deacetylase SIR2	P06700	Saccharomyces cerevisiae S288c	Predicted (SEA)	Prediction Confidence Score 0.241 Applicability Domain 0.241 Low confidence Statistical Significance 5.90e-04 Supporting Reference Compounds 1 E-value 4.5931
Click to view 3D structure	Secernin-3	Q0VDG4	Humans	Predicted (SEA)	Prediction Confidence Score 0.321 Applicability Domain 0.321 Statistical Significance 2.00e-04 Supporting Reference Compounds 1 E-value 1.55698
Click to view 3D structure	Cytochrome P450 2A5	P20852	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.32 Applicability Domain 0.409 Statistical Significance 9.00e-05 Supporting Reference Compounds 11 E-value 0.700643
Click to view 3D structure	Cytochrome P450 2A6	P11509	Humans	Predicted (SEA)	Prediction Confidence Score 0.316 Applicability Domain 0.409 Statistical Significance 9.30e-04 Supporting Reference Compounds 68 E-value 7.23998
Click to view 3D structure	Proline racemase	Q9L4Q3	Clostridium sticklandii	Predicted (SEA)	Prediction Confidence Score 0.296 Applicability Domain 0.296 Low confidence Statistical Significance 5.00e-05 Supporting Reference Compounds 1 E-value 0.389246
Click to view 3D structure	Carbonic anhydrase 2	P00918	Humans	Predicted (SEA)	Prediction Confidence Score 0.282 Applicability Domain 0.37 Statistical Significance 0.071 Supporting Reference Compounds 472 E-value 553.119
Click to view 3D structure	Carbonic anhydrase 1	P00915	Humans	Predicted (SEA)	Prediction Confidence Score 0.282 Applicability Domain 0.37 Statistical Significance 0.0582 Supporting Reference Compounds 407 E-value 453.316
Click to view 3D structure	Cytochrome P450 1A2	P05177	Humans	Predicted (SEA)	Prediction Confidence Score 0.266 Applicability Domain 0.321 Statistical Significance 0.2112 Supporting Reference Compounds 793 E-value 1644.33
Click to view 3D structure	D-amino-acid oxidase	P14920	Humans	Predicted (SEA)	Prediction Confidence Score 0.26 Applicability Domain 0.281 Low confidence Statistical Significance 0.0027 Supporting Reference Compounds 32 E-value 21.3307
Click to view 3D structure	Carbonic anhydrase 9	Q16790	Humans	Predicted (SEA)	Prediction Confidence Score 0.26 Applicability Domain 0.276 Low confidence Statistical Significance 0.1009 Supporting Reference Compounds 372 E-value 785.421
Click to view 3D structure	Carbonic anhydrase 12	O43570	Humans	Predicted (SEA)	Prediction Confidence Score 0.258 Applicability Domain 0.276 Low confidence Statistical Significance 0.0931 Supporting Reference Compounds 332 E-value 724.543