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


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
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

Heavy Atoms

35.0

Resources	Reference
CAS NUMBER	16971-82-7
NORMAN SUSDAT

Resources

Reference

CAS NUMBER

16971-82-7

NORMAN SUSDAT

EcoDrug+ was developed under the PREMIER 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 EcoDrug+ contains.

Elements of EcoDrug+ were developed under the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT Center for Science Ltd is thanked for providing computational resources. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

Content of EcoDrug+ is provided without guarantee for correctness.

Cite Us:

Ashenafi Legehar, Siobhán Monaghan, Mael Briand, Akseli Niemelä, Leo Ghemtio, Ziaurrehman Tanoli, A Ross Brown, Charles R Tyler, Henri Xhaard, EcoDrug PLUS: an advanced database for drug target conservation analysis and environmental risk assessment, Nucleic Acids Research, 2025, gkaf1251 Read...

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Last update: Monday, 3 November 2025

1,3-DI-O-TOLYLGUANIDINIUM DIPYROCATECHOL BORATE

Structure

Physicochemical Descriptors

Cross References