ContaminantDB: Oftasceine

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

Record Information

Version

1.0

Creation Date

2016-05-22 05:22:15 UTC

Update Date

2026-04-14 18:09:50 UTC

Accession Number

CHEM018596

Identification

Common Name

Oftasceine

Class

Small Molecule

Description

Contaminant Sources

ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF 3D-SDF PDB SMILES InChI View 3D Structure

Synonyms

Value	Source
2-{[(7'-{[bis(carboxymethyl)amino]methyl}-6'-hydroxy-3,3'-dioxo-3',9'a-dihydro-3H-spiro[2-benzofuran-1,9'-xanthene]-2'-yl)methyl](carboxymethyl)amino}acetate	Generator

Chemical Formula

C₃₀H₂₆N₂O₁₃

Average Molecular Mass

622.539 g/mol

Monoisotopic Mass

622.143 g/mol

CAS Registry Number

1461-15-0

IUPAC Name

2-{[(7'-{[bis(carboxymethyl)amino]methyl}-6'-hydroxy-3,3'-dioxo-3',9'a-dihydro-3H-spiro[2-benzofuran-1,9'-xanthene]-2'-yl)methyl](carboxymethyl)amino}acetic acid

Traditional Name

[(2'-{[bis(carboxymethyl)amino]methyl}-3'-hydroxy-3,6'-dioxo-8'aH-spiro[2-benzofuran-1,9'-xanthene]-7'-ylmethyl)(carboxymethyl)amino]acetic acid

SMILES

OC(=O)CN(CC(O)=O)CC1=CC2=C(OC3=CC(=O)C(CN(CC(O)=O)CC(O)=O)=CC3C22OC(=O)C3=CC=CC=C23)C=C1O

InChI Identifier

InChI=1S/C30H26N2O13/c33-21-7-23-19(5-15(21)9-31(11-25(35)36)12-26(37)38)30(18-4-2-1-3-17(18)29(43)45-30)20-6-16(22(34)8-24(20)44-23)10-32(13-27(39)40)14-28(41)42/h1-8,19,34H,9-14H2,(H,35,36)(H,37,38)(H,39,40)(H,41,42)

InChI Key

VTCREYDLZYKOEO-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as pentacarboxylic acids and derivatives. These are carboxylic acids containing exactly five carboxyl groups.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Pentacarboxylic acids and derivatives

Direct Parent

Pentacarboxylic acids and derivatives

Alternative Parents

Substituents

Pentacarboxylic acid or derivatives
Xanthene
Dibenzopyran
1-benzopyran
Alpha-amino acid
Phthalide
Alpha-amino acid or derivatives
Benzopyran
Isobenzofuranone
Benzofuranone
Chromane
Isobenzofuran
Isocoumaran
Aralkylamine
1-hydroxy-2-unsubstituted benzenoid
Benzenoid
Vinylogous ester
Amino acid or derivatives
Amino acid
Carboxylic acid ester
Ketone
Lactone
Tertiary amine
Tertiary aliphatic amine
Cyclic ketone
Carboxylic acid
Oxacycle
Organoheterocyclic compound
Organic nitrogen compound
Hydrocarbon derivative
Amine
Carbonyl group
Organonitrogen compound
Organooxygen compound
Organopnictogen compound
Organic oxide
Organic oxygen compound
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	0.031 g/L	ALOGPS
logP	1.43	ALOGPS
logP	-4.5	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Acidic)	1.75	ChemAxon
pKa (Strongest Basic)	6.72	ChemAxon
Physiological Charge	-3	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	228.51 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	152.45 m³·mol⁻¹	ChemAxon
Polarizability	58.3 Å³	ChemAxon
Number of Rings	5	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	splash10-00fr-0010498000-407b50b40b922249ebbd	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-002f-1111892000-ef26256bacb7d614cca7	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-0751940000-5536ddc975436f280aea	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-0100049000-8249cf25261425228e3b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00c0-1300094000-a2a3bec3d833cafe5b19	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-001i-4901010000-7c8559557cdd2f15fb71	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

60196279

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

Oftasceine (CHEM018596)

Structure for CHEM018596: Oftasceine