EcoDrugPlus


Keyword(s):	Food Contact Chemicals
Molecule Category	Free-form
EPA CompTox	DTXSID80893417

Keyword(s):

Food Contact Chemicals

Molecule Category

Free-form

EPA CompTox

DTXSID80893417


Active Pharmaceutical Ingredients Bioactive chemicals	Exact Similarity SubStructure	Threshold (%) >= 70


InChI Key	ARLPJERNRLOURB-UHFFFAOYSA-K
Smiles	[H+].[B+3].[O-]C1=CC=CC=C1[O-].[O-]C1=CC=CC=C1[O-].CC1=CC=CC=C1NC(=N)NC1=C(C)C=CC=C1
InChI	InChI=1S/C15H17N3.2C6H6O2.B/c1-11-7-3-5-9-13(11)17-15(16)18-14-10-6-4-8-12(14)2;27-5-3-1-2-4-6(5)8;/h3-10H,1-2H3,(H3,16,17,18);21-4,7-8H;/q;;;+3/p-3

InChI Key

ARLPJERNRLOURB-UHFFFAOYSA-K

Smiles

[H+].[B+3].[O-]C1=CC=CC=C1[O-].[O-]C1=CC=CC=C1[O-].CC1=CC=CC=C1NC(=N)NC1=C(C)C=CC=C1

InChI

InChI=1S/C15H17N3.2C6H6O2.B/c1-11-7-3-5-9-13(11)17-15(16)18-14-10-6-4-8-12(14)2;2*7-5-3-1-2-4-6(5)8;/h3-10H,1-2H3,(H3,16,17,18);2*1-4,7-8H;/q;;;+3/p-3

Property Name	Value
Molecular Formula	C27H26BN3O4
Molecular Weight	467.2
AlogP	3.68
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	4.0
Number of Rotational Bond	2.0
Polar Surface Area	137.32
Molecular species	None
Aromatic Rings	4.0
Heavy Atoms	35.0

Property Name

Value

Molecular Formula

C27H26BN3O4

Molecular Weight

467.2

AlogP

3.68

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

4.0

Number of Rotational Bond

2.0

Polar Surface Area

137.32

Molecular species

None

Aromatic Rings

4.0

Heavy Atoms

35.0

Resources	Reference
CAS NUMBER	16971-82-7
NORMAN SUSDAT

Resources

Reference

CAS NUMBER

16971-82-7

NORMAN SUSDAT


PREMIER has received funding from the Innovative Medicines Initiative 2 Joint Undertaking (JU) under grant agreement No 875508. The JU receives support from the EU’s Horizon 2020 research and innovation programme and the European Federation of Pharmaceutical Industries and Associations (EFPIA). The views reflect only the authors’ perspective and the JU is not responsible for any use that may be made of the information this manuscript contains. Elements of the website have been developed under projects PREMIER and the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT is thanked for providing computational resources. Content of the website is provided without guarantee for correctness. Data has been collected and integrated from multiple public sources, for the largest: FDA, HUGO Gene Nomenclature Committee, ChEMBL, IUPHAR/BPS guide to pharmacology, Reactome, UniProt, and Ensembl. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

PREMIER has received funding from the Innovative Medicines Initiative 2 Joint Undertaking (JU) under grant agreement No 875508. The JU receives support from the EU’s Horizon 2020 research and innovation programme and the European Federation of Pharmaceutical Industries and Associations (EFPIA). The views reflect only the authors’ perspective and the JU is not responsible for any use that may be made of the information this manuscript contains.

Elements of the website have been developed under projects PREMIER and the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT is thanked for providing computational resources. Content of the website is provided without guarantee for correctness. Data has been collected and integrated from multiple public sources, for the largest: FDA, HUGO Gene Nomenclature Committee, ChEMBL, IUPHAR/BPS guide to pharmacology, Reactome, UniProt, and Ensembl. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

1,3-DI-O-TOLYLGUANIDINIUM DIPYROCATECHOL BORATE

Structure

Physicochemical Descriptors

Cross References