EcoDrugPlus


Synonyms	1-mna Tria-662 Trigonellamide Trigonellinamide
Status
Molecule Category	Free-form
UNII	UM47085BXC
EPA CompTox	DTXSID10185019

Synonyms

1-mna

Tria-662

Trigonellamide

Trigonellinamide

Status

Molecule Category

Free-form

UNII

UM47085BXC

EPA CompTox

DTXSID10185019


InChI Key	LDHMAVIPBRSVRG-UHFFFAOYSA-O
Smiles	C[n+]1cccc(C(N)=O)c1
InChI	InChI=1S/C7H8N2O/c1-9-4-2-3-6(5-9)7(8)10/h2-5H,1H3,(H-,8,10)/p+1

InChI Key

LDHMAVIPBRSVRG-UHFFFAOYSA-O

Smiles

C[n+]1cccc(C(N)=O)c1

InChI

InChI=1S/C7H8N2O/c1-9-4-2-3-6(5-9)7(8)10/h2-5H,1H3,(H-,8,10)/p+1

Property Name	Value
Molecular Formula	C7H9N2O+
Molecular Weight	137.16
AlogP	-0.39
Hydrogen Bond Acceptor	1.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	1.0
Polar Surface Area	46.97
Molecular species	NEUTRAL
Aromatic Rings	1.0
Heavy Atoms	10.0

Property Name

Value

Molecular Formula

C7H9N2O+

Molecular Weight

137.16

AlogP

-0.39

Hydrogen Bond Acceptor

1.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

1.0

Polar Surface Area

46.97

Molecular species

NEUTRAL

Aromatic Rings

1.0

Heavy Atoms

10.0

Resources	Reference
ChEBI	16797
ChEMBL	CHEMBL71733
DrugBank	DB11710
FDA SRS	UM47085BXC
Human Metabolome Database	HMDB0000699
Guide to Pharmacology	4658
KEGG	C02918
PDB	8GC
PubChem	457
SureChEMBL	SCHEMBL132244
ZINC	ZINC000000155368

Resources

Reference

ChEBI

ChEMBL

DrugBank

FDA SRS

Human Metabolome Database

HMDB0000699

Guide to Pharmacology

KEGG

PDB

PubChem

SureChEMBL

ZINC

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...

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

TRIGONELLAMIDE

Structure

Physicochemical Descriptors

Cross References