Dtxcid5027304
PubChem CID
9885850
Structure
Molecular Formula
Synonyms
- DTXCID5027304
- DTXSID7047304
- SCHEMBL7893676
- CHEMBL3188947
- Tox21_300464
Molecular Weight
373.2 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
- Create:2006-10-25
- Modify:2025-01-11
Chemical Structure Depiction
6-chloro-3-(4-chlorothiophene-2-carbonyl)-5-fluoro-2-oxo-3H-indole-1-carboxamide
Computed by Lexichem TK 2.7.0 (PubChem release 2021.05.07)
InChI=1S/C14H7Cl2FN2O3S/c15-5-1-10(23-4-5)12(20)11-6-2-8(17)7(16)3-9(6)19(13(11)21)14(18)22/h1-4,11H,(H2,18,22)
Computed by InChI 1.0.6 (PubChem release 2021.05.07)
TVBUSVDXSSKDSK-UHFFFAOYSA-N
Computed by InChI 1.0.6 (PubChem release 2021.05.07)
C1=C2C(C(=O)N(C2=CC(=C1F)Cl)C(=O)N)C(=O)C3=CC(=CS3)Cl
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)
C14H7Cl2FN2O3S
Computed by PubChem 2.1 (PubChem release 2021.05.07)
135080-03-4
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
373.2 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
XLogP3-AA
Property Value
3.7
Reference
Computed by XLogP3 3.0 (PubChem release 2021.05.07)
Property Name
Hydrogen Bond Donor Count
Property Value
1
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Hydrogen Bond Acceptor Count
Property Value
5
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Rotatable Bond Count
Property Value
2
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Exact Mass
Property Value
371.9538468 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
371.9538468 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
109 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Heavy Atom Count
Property Value
23
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
552
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Isotope Atom Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Atom Stereocenter Count
Property Value
1
Reference
Computed by PubChem
Property Name
Defined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Covalently-Bonded Unit Count
Property Value
1
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2019.01.04)
Accession ID
Authors
EPA CCTE and Agilent Technologies
Instrument Type
ESI-QTOF
MS Level
MS2
Ionization Mode
NEGATIVE
Ionization
ESI
Collision Energy
40
Precursor m/z
370.94657
Precursor Adduct
[M-H]-
Top 5 Peaks
209.976845 999
153.986529 138
181.98193 59
210.032243 54
116.957122 34
License
CC BY
Accession ID
Authors
EPA CCTE and Agilent Technologies
Instrument Type
ESI-QTOF
MS Level
MS2
Ionization Mode
NEGATIVE
Ionization
ESI
Collision Energy
20
Precursor m/z
370.94657
Precursor Adduct
[M-H]-
Top 5 Peaks
327.940756 999
209.976845 234
328.948581 14
License
CC BY
Follow these links to do a live 2D search or do a live 3D search for this compound, sorted by annotation score. This section is deprecated (see here for details), but these live search links provide equivalent functionality to the table that was previously shown here.
Similar Compounds (2D)
Similar Conformers (3D)
Same Count
Patents are available for this chemical structure:
https://patentscope.wipo.int/search/en/result.jsf?inchikey=TVBUSVDXSSKDSK-UHFFFAOYSA-N
- ChEMBLLICENSEAccess to the web interface of ChEMBL is made under the EBI's Terms of Use (http://www.ebi.ac.uk/Information/termsofuse.html). The ChEMBL data is made available on a Creative Commons Attribution-Share Alike 3.0 Unported License (http://creativecommons.org/licenses/by-sa/3.0/).http://www.ebi.ac.uk/Information/termsofuse.html
- EPA DSSToxCompTox Chemicals Dashboard Chemical Listshttps://comptox.epa.gov/dashboard/chemical-lists/
- MassBank Europe
- Wikidata
- PubChemPFAS and Fluorinated Compounds in PubChemhttps://gitlab.com/uniluxembourg/lcsb/eci/pubchem-docs/-/raw/main/pfas-tree/PFAS_Tree.pdf?inline=false
- MolGenieMolGenie Organic Chemistry Ontologyhttps://github.com/MolGenie/ontology/
- PATENTSCOPE (WIPO)SID 388769196https://pubchem.ncbi.nlm.nih.gov/substance/388769196
CONTENTS