ContaminantDB: 7-Hydroxy Methotrexate

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-05-25 03:29:39 UTC

Update Date

2026-04-02 23:19:06 UTC

Accession Number

CHEM021402

Identification

Common Name

7-Hydroxy Methotrexate

Class

Small Molecule

Description

Not Available

Contaminant Sources

Suspected Compounds - Waste Water

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-[(4-{[(4-amino-2-imino-7-oxo-1,2,3,7-tetrahydropteridin-6-yl)methyl](methyl)amino}phenyl)formamido]pentanedioate	Generator

Chemical Formula

C₂₀H₂₂N₈O₆

Average Molecular Mass

470.446 g/mol

Monoisotopic Mass

470.166 g/mol

CAS Registry Number

Not Available

IUPAC Name

2-[(4-{[(4-amino-2-imino-7-oxo-1,2,3,7-tetrahydropteridin-6-yl)methyl](methyl)amino}phenyl)formamido]pentanedioic acid

Traditional Name

2-[(4-{[(4-amino-2-imino-7-oxo-1,3-dihydropteridin-6-yl)methyl](methyl)amino}phenyl)formamido]pentanedioic acid

SMILES

CN(CC1=NC2=C(N)NC(=N)NC2=NC1=O)C1=CC=C(C=C1)C(=O)NC(CCC(O)=O)C(O)=O

InChI Identifier

InChI=1S/C20H22N8O6/c1-28(8-12-18(32)26-16-14(23-12)15(21)25-20(22)27-16)10-4-2-9(3-5-10)17(31)24-11(19(33)34)6-7-13(29)30/h2-5,11H,6-8H2,1H3,(H,24,31)(H,29,30)(H,33,34)(H5,21,22,25,26,27,32)

InChI Key

HODZDDDNGRLGSI-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as folic acids. These are heterocyclic compounds based on the 4-[(pteridin-6-ylmethyl)amino]benzoic acid skeleton conjugated with one or more L-glutamate units.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Pteridines and derivatives

Sub Class

Pterins and derivatives

Direct Parent

Folic acids

Alternative Parents

Substituents

Folic acid
Glutamic acid or derivatives
Hippuric acid
N-acyl-alpha-amino acid
N-acyl-alpha amino acid or derivatives
Hippuric acid or derivatives
Aminobenzamide
Aminobenzoic acid or derivatives
Alpha-amino acid or derivatives
Benzoic acid or derivatives
Benzamide
Aniline or substituted anilines
Dialkylarylamine
Tertiary aliphatic/aromatic amine
Benzoyl
Aminopyrimidine
Aralkylamine
Dicarboxylic acid or derivatives
Pyrimidine
Pyrazine
Benzenoid
Monocyclic benzene moiety
Imidolactam
Heteroaromatic compound
Amino acid or derivatives
Carboxamide group
Amino acid
Lactam
Secondary carboxylic acid amide
Tertiary amine
Carboxylic acid
Carboxylic acid derivative
Azacycle
Organic nitrogen compound
Carbonyl group
Organonitrogen compound
Organooxygen compound
Primary amine
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen compound
Amine
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

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

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	0.1 g/L	ALOGPS
logP	-0.23	ALOGPS
logP	-1.6	ChemAxon
logS	-3.7	ALOGPS
pKa (Strongest Acidic)	3.5	ChemAxon
pKa (Strongest Basic)	2.96	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	222.66 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	138.08 m³·mol⁻¹	ChemAxon
Polarizability	46.47 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	0	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0fk9-0211900000-3f6a31961447a6c3a3cf	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0006-0593300000-436e11c1bcc8aada281e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-007p-2920000000-1e30ad6e8c6693cd6eb2	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-016r-0000900000-8e02d0e145c1748ecef3	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0kdi-2353900000-d6db28e19f0bb4d5d45a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-052g-6952000000-e15aae40d4be7ab4c241	Spectrum

Toxicity Profile

Route of Exposure

Not Available

Mechanism of Toxicity

Not Available

Metabolism

Not Available

Toxicity Values

Not Available

Lethal Dose

Not Available

Carcinogenicity (IARC Classification)

Not Available

Uses/Sources

Not Available

Minimum Risk Level

Not Available

Health Effects

Not Available

Symptoms

Not Available

Treatment

Not Available

Concentrations

Not Available

External Links

DrugBank ID

Not Available

HMDB ID

Not Available

FooDB ID

Not Available

Phenol Explorer ID

Not Available

KNApSAcK ID

Not Available

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Not Available

Chemspider ID

Not Available

ChEBI ID

Not Available

PubChem Compound ID

342919

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

7-Hydroxy Methotrexate (CHEM021402)

Structure for CHEM021402: 7-Hydroxy Methotrexate