ContaminantDB: Tranexamic acid

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

Record Information

Version

1.0

Creation Date

2016-05-22 05:06:23 UTC

Update Date

2016-10-28 10:03:24 UTC

Accession Number

CHEM018261

Identification

Common Name

Tranexamic acid

Class

Small Molecule

Description

Not Available

Contaminant Sources

Cosmetic Chemicals
HMDB Contaminants - Urine
STOFF IDENT Compounds
ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
4-(Aminomethyl)cyclohexane-1-carboxylate	Generator
Exacyl	MeSH
Pfizer brand OF tranexamic acid	MeSH
Ugurol	MeSH
Cyklokapron	MeSH
Fides ecopharma brand OF tranexamic acid	MeSH
Spotof	MeSH
trans-4-(Aminomethyl)cyclohexanecarboxylic acid	MeSH
Amchafibrin	MeSH
Anvitoff	MeSH
Sanofi synthelabo brand OF tranexamic acid	MeSH
Tranexamic acid	MeSH
t-AMCHA	MeSH
AMCA	MeSH
AMCHA	MeSH
Abbott brand OF tranexamic acid	MeSH
Pharmygiène brand OF tranexamic acid	MeSH
KABI 2161	MeSH
Transamin	MeSH

Chemical Formula

C₈H₁₅NO₂

Average Molecular Mass

157.213 g/mol

Monoisotopic Mass

157.110 g/mol

CAS Registry Number

1197-18-8

IUPAC Name

4-(aminomethyl)cyclohexane-1-carboxylic acid

Traditional Name

tranexamic acid

SMILES

NCC1CCC(CC1)C(O)=O

InChI Identifier

InChI=1S/C8H15NO2/c9-5-6-1-3-7(4-2-6)8(10)11/h6-7H,1-5,9H2,(H,10,11)

InChI Key

GYDJEQRTZSCIOI-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as amino acids. These are organic compounds that contain at least one carboxyl group and one amino group.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Amino acids

Alternative Parents

Substituents

Amino acid
Monocarboxylic acid or derivatives
Carboxylic acid
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Primary amine
Organooxygen compound
Organonitrogen compound
Primary aliphatic amine
Carbonyl group
Amine
Aliphatic homomonocyclic compound

Molecular Framework

Aliphatic 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

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	18.2 g/L	ALOGPS
logP	-1.4	ALOGPS
logP	-1.6	ChemAxon
logS	-0.94	ALOGPS
pKa (Strongest Acidic)	4.56	ChemAxon
pKa (Strongest Basic)	10.22	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	63.32 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	41.9 m³·mol⁻¹	ChemAxon
Polarizability	17.49 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-052f-1900000000-1962eee8311ed50bfeca	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0007-5900000000-b105f678c513b707dc19	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-006t-9000000000-fbc5072e5d97dda1b7d7	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-0900000000-34da1f51d1ee749e3aab	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-08fr-1900000000-935430d5dd848105bc78	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-01po-9400000000-087cae2e1f6218c2c233	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

5526

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

Tranexamic acid (CHEM018261)

Structure for CHEM018261: Tranexamic acid