Benzoylpas (CED0047705)

Record Information

Version

1.0

Creation Date

2016-05-22 05:43:31 UTC

Update Date

2026-08-19 04:33:09 UTC

Accession Number

CHEM018968

Identification

Common Name

Benzoylpas

Class

Small Molecule

Description

Benzoylpas is an organic compound with the formula C14H11NO4 and an average molecular weight of 257.25 g/mol. Benzoylpas belongs to the anilides, a subclass of benzene and substituted derivatives within the organic compounds. This benzenoid substance is found in or released from one recorded source: healthcare, pharmaceuticals & veterinary products (Antibiotics). Recorded exposure routes for this compound include oral and inhalation.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Para-benzoylaminosalicylate	MeSH
4-Benzamidosalicylic acid	MeSH
Bepask	MeSH
4-(Benzoylamino)-2-hydroxybenzoic acid, calcium salt	MeSH
4-(Benzoylamino)-2-hydroxybenzoic acid	MeSH

Chemical Formula

C₁₄H₁₁NO₄

Average Molecular Mass

257.245 g/mol

Monoisotopic Mass

257.069 g/mol

CAS Registry Number

13898-58-3

IUPAC Name

2-hydroxy-4-{[hydroxy(phenyl)methylidene]amino}benzoic acid

Traditional Name

2-hydroxy-4-{[hydroxy(phenyl)methylidene]amino}benzoic acid

SMILES

OC(=O)C1=C(O)C=C(C=C1)N=C(O)C1=CC=CC=C1

InChI Identifier

InChI=1S/C14H11NO4/c16-12-8-10(6-7-11(12)14(18)19)15-13(17)9-4-2-1-3-5-9/h1-8,16H,(H,15,17)(H,18,19)

InChI Key

GNZCRYWFWKFIDM-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzanilides. These are aromatic compounds containing an anilide group in which the carboxamide group is substituted with a benzene ring. They have the general structure RNC(=O)R', where R,R'= benzene.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Anilides

Direct Parent

Benzanilides

Alternative Parents

Substituents

Benzanilide
Salicylic acid
Salicylic acid or derivatives
Hydroxybenzoic acid
Benzamide
Benzoic acid or derivatives
Benzoic acid
Benzoyl
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Vinylogous acid
Carboxamide group
Secondary carboxylic acid amide
Carboxylic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Organic nitrogen compound
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organooxygen compound
Organic oxygen compound
Organonitrogen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic 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	0.094 g/L	ALOGPS
logP	2.17	ALOGPS
logP	3.8	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Acidic)	2.76	ChemAxon
pKa (Strongest Basic)	0.049	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	90.12 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	71.58 m³·mol⁻¹	ChemAxon
Polarizability	26 Å³	ChemAxon
Number of Rings	2	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	splash10-0a4i-0190000000-50cd9db80518d8689538	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0a4i-0960000000-40ee402710822a5e8c19	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0kbr-8900000000-14850f870109578e938c	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0bt9-0190000000-d33eb6fc570b444188a5	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-03di-1490000000-653798bad7b298938b8a	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-00c3-9800000000-55ed22bcdd5ca9f252d9	Not Available	View Spectrum

Toxicity Profile

Mechanism of Toxicity

Not Available

Carcinogenicity (IARC Classification)

Not Available

Minimum Risk Level

Not Available

Symptoms

Not Available

Treatment

Not Available

Toxicity Values

Toxicity Value	Unit	Value Range	Organism	Dose Descriptor	Route of Exposure	Predicted or Experimental	Reference
2537.0	Log mg/kg	[1400:4500]	Rat	LD50	oral	predicted	Not Available

Health Effects

Health Effect	Relationship	Direction	Reference

Exposure Sources

Source ID	Source	Sector	Reference
306	Antibiotics	Healthcare, pharmaceuticals & veterinary products	Not Available
615	Eye Makeup Products	Personal care & cosmetics	Not Available
618	Lip Makeup Products	Personal care & cosmetics	Not Available
632	Apparel	Textiles, leather & furnishings	Not Available

Pathways

0 pathways

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 2	P00918	Humans	Predicted (SEA)	116.151
Click to view 3D structure	Carbonic anhydrase 1	P00915	Humans	Predicted (SEA)	101.282
Click to view 3D structure	Carbonic anhydrase 12	O43570	Humans	Predicted (SEA)	89.838
Click to view 3D structure	p-hydroxybenzoate hydroxylase	P00438	Pseudomonas fluorescens	Predicted (SEA)	11.9888
Click to view 3D structure	Nicotinate phosphoribosyltransferase	Q6XQN6	Humans	Predicted (SEA)	1.63483
Click to view 3D structure	Serine/threonine-protein kinase pim-1	P11309	Humans	Predicted (SEA)	470.054
Click to view 3D structure	HTH-type transcriptional regulator MgrA	P0C1S0	Staphylococcus aureus	Predicted (SEA)	2.02408
Click to view 3D structure	Carbonic anhydrase 9	Q16790	Humans	Predicted (SEA)	170.334
Click to view 3D structure	Carbonic anhydrase 15	Q99N23	Mus musculus	Predicted (SEA)	45.8532
Click to view 3D structure	Carbonic anhydrase 6	P23280	Humans	Predicted (SEA)	71.5434
Click to view 3D structure	Gag-Pol polyprotein	P03354	Rous sarcoma virus (strain Prague C) (RSV-PrC)	Predicted (SEA)	1.32344
Click to view 3D structure	Carbonic anhydrase 7	P43166	Humans	Predicted (SEA)	138.416
Click to view 3D structure	Carbonic anhydrase 14	Q9ULX7	Humans	Predicted (SEA)	106.42
Click to view 3D structure	Gag-Pol polyprotein	Q7ZJM1	Human immunodeficiency virus 1	Predicted (SEA)	39.3139
Click to view 3D structure	Carbonic anhydrase 4	P22748	Humans	Predicted (SEA)	110.702
Click to view 3D structure	Carbonic anhydrase 5A, mitochondrial	P35218	Humans	Predicted (SEA)	142.62
Click to view 3D structure	Mitogen-activated protein kinase 1	P28482	Humans	Predicted (SEA)	784.097
Click to view 3D structure	Prostaglandin G/H synthase 2	P35354	Humans	Predicted (SEA)	159.202
Click to view 3D structure	Carbonic anhydrase	Q2PCB5	Dicentrarchus labrax	Predicted (SEA)	2.49118
Click to view 3D structure	Aminodeoxyfutalosine synthase	Q5SK48	Thermus thermophilus (strain HB8 / ATCC 27634 / DSM 579)	Predicted (SEA)	7.78492
Click to view 3D structure	Hepatocyte nuclear factor 4-alpha	P41235	Humans	Predicted (SEA)	7.78492
Click to view 3D structure	Replicase polyprotein 1ab	P0DTD1	SARS-CoV-2	Predicted (SEA)	167.609
Click to view 3D structure	Aldo-keto reductase family 1 member C2	P52895	Humans	Predicted (SEA)	61.6566
Click to view 3D structure	Carbonic anhydrase 3	P07451	Humans	Predicted (SEA)	61.0338
Click to view 3D structure	Trans-cinnamate 4-monooxygenase	Q04468	Helianthus tuberosus	Predicted (SEA)	6.53933