metabolite F8 of Benalaxyl-M (CED0174728)

Record Information

Version

1.0

Creation Date

2016-06-03 10:52:44 UTC

Update Date

2026-03-26 20:46:31 UTC

Accession Number

CHEM043401

Identification

Common Name

metabolite F8 of Benalaxyl-M

Class

Small Molecule

Description

Metabolite F8 of Benalaxyl-M is an organic compound with the formula C15H17NO7 and an average molecular weight of 323.30 g/mol. It is categorized as a benzenoid. Metabolite F8 of Benalaxyl-M belongs to the benzoic acids and derivatives, a subclass of benzene and substituted derivatives within the organic compounds. This compound has been identified in drinking water and water supply, specifically within drinking water. The recorded exposure route for this substance is oral.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-[2-Carboxy-N-(1-methoxy-1-oxopropan-2-yl)acetamido]-3-methylbenzoate	Generator

Chemical Formula

C₁₅H₁₇NO₇

Average Molecular Mass

323.301 g/mol

Monoisotopic Mass

323.101 g/mol

CAS Registry Number

Not Available

IUPAC Name

2-[2-carboxy-N-(1-methoxy-1-oxopropan-2-yl)acetamido]-3-methylbenzoic acid

Traditional Name

2-[2-carboxy-N-(1-methoxy-1-oxopropan-2-yl)acetamido]-3-methylbenzoic acid

SMILES

COC(=O)C(C)N(C(=O)CC(O)=O)C1=C(C)C=CC=C1C(O)=O

InChI Identifier

InChI=1S/C15H17NO7/c1-8-5-4-6-10(14(20)21)13(8)16(9(2)15(22)23-3)11(17)7-12(18)19/h4-6,9H,7H2,1-3H3,(H,18,19)(H,20,21)

InChI Key

LOLLBQOBGKUVRA-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as acylaminobenzoic acid and derivatives. These are derivatives of amino benzoic acid derivatives where the amine group is N-acylated.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzoic acids and derivatives

Direct Parent

Acylaminobenzoic acid and derivatives

Alternative Parents

Substituents

Alpha-amino acid ester
Acylaminobenzoic acid or derivatives
Alanine or derivatives
Alpha-amino acid or derivatives
Benzoic acid
Anilide
Tricarboxylic acid or derivatives
Benzoyl
Toluene
1,3-dicarbonyl compound
Tertiary carboxylic acid amide
Vinylogous amide
Methyl ester
Carboxamide group
Carboxylic acid ester
Carboxylic acid
Carboxylic acid derivative
Organonitrogen compound
Organic oxygen compound
Organic nitrogen compound
Carbonyl group
Organic oxide
Organopnictogen compound
Organooxygen compound
Hydrocarbon derivative
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	0.14 g/L	ALOGPS
logP	0.97	ALOGPS
logP	1.33	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Acidic)	3.28	ChemAxon
pKa (Strongest Basic)	-6.8	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	121.21 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	78.03 m³·mol⁻¹	ChemAxon
Polarizability	30.33 Å³	ChemAxon
Number of Rings	1	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-0079000000-405771c163e16e56563b	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-052r-2292000000-ffe8b0a2ae844622ced2	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-00ou-6960000000-f892337ae25e966adb94	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-00b9-0094000000-7a0300c4f8421967565e	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0032-0090000000-4015d29eb5411e90f376	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-052p-5490000000-d8ee09051cb4d7631646	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
3643.0	Log mg/kg	[2000:6500]	Rat	LD50	oral	predicted	Not Available

Health Effects

Health Effect	Relationship	Direction	Reference

Exposure Sources

Source ID	Source	Sector	Reference
115	Drinking water	Drinking water & water supply	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	Aldo-keto reductase family 1 member C3	P42330	Humans	Predicted (SEA)	58.1534
Click to view 3D structure	Prostaglandin G/H synthase 2	P35354	Humans	Predicted (SEA)	154.764
Click to view 3D structure	Aldo-keto reductase family 1 member C2	P52895	Humans	Predicted (SEA)	60.9559
Click to view 3D structure	Prostaglandin G/H synthase 1	P23219	Humans	Predicted (SEA)	143.32
Click to view 3D structure	Nicotinate phosphoribosyltransferase	Q6XQN6	Humans	Predicted (SEA)	12.2223
Click to view 3D structure	Aldo-keto reductase family 1 member B10	O60218	Humans	Predicted (SEA)	83.2987
Click to view 3D structure	Ryanodien receptor	H9CNL0	Spodoptera exigua	Predicted (SEA)	12.6116
Click to view 3D structure	Metallo beta-lactamase	Q6TUJ4	Pseudomonas aeruginosa	Predicted (SEA)	10.5875
Click to view 3D structure	Prostaglandin G/H synthase 1	P05979	Ovis aries	Predicted (SEA)	227.008
Click to view 3D structure	Peptidyl-glycine alpha-amidating monooxygenase	P19021	Humans	Predicted (SEA)	110.935
Click to view 3D structure	Histone deacetylase 6	Q99P97	Rattus norvegicus	Predicted (SEA)	139.35
Click to view 3D structure	Caspase-3	P42574	Humans	Predicted (SEA)	361.61
Click to view 3D structure	Aldo-keto reductase family 1 member C1	Q04828	Humans	Predicted (SEA)	76.4479
Click to view 3D structure	Cathepsin B	P00787	Rattus norvegicus	Predicted (SEA)	124.637
Click to view 3D structure	Transthyretin	P02766	Humans	Predicted (SEA)	101.36
Click to view 3D structure	Pro-cathepsin H	P00786	Rattus norvegicus	Predicted (SEA)	87.8918
Click to view 3D structure	Carbonic anhydrase 12	O43570	Humans	Predicted (SEA)	965.486
Click to view 3D structure	Carbonic anhydrase 1	P00915	Humans	Predicted (SEA)	1118.15
Click to view 3D structure	Cathepsin B	P07858	Humans	Predicted (SEA)	625.674
Click to view 3D structure	Cytochrome P450 2C19	P33261	Humans	Predicted (SEA)	3114.28
Click to view 3D structure	Procathepsin L	P07711	Humans	Predicted (SEA)	615.554
Click to view 3D structure	Peroxisome proliferator-activated receptor alpha	Q07869	Humans	Predicted (SEA)	665.767
Click to view 3D structure	Protein RecA	P9WHJ3	Mycobacterium tuberculosis	Predicted (SEA)	883.589
Click to view 3D structure	Lysine-specific demethylase 4C	Q9H3R0	Humans	Predicted (SEA)	219.535
Click to view 3D structure	Induced myeloid leukemia cell differentiation protein Mcl-1	Q07820	Humans	Predicted (SEA)	900.015