EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	MEP5DE3GSW
EPA CompTox	DTXSID401261156

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

MEP5DE3GSW

EPA CompTox

DTXSID401261156


InChI Key	IUQFGMCLWBGIIA-UHFFFAOYSA-N
Smiles	O=C(O)C=1C=CC=CC1N=NN(C)C
InChI	InChI=1/C9H11N3O2/c1-12(2)11-10-8-6-4-3-5-7(8)9(13)14/h3-6H,1-2H3,(H,13,14)

InChI Key

IUQFGMCLWBGIIA-UHFFFAOYSA-N

Smiles

O=C(O)C=1C=CC=CC1N=NN(C)C

InChI

InChI=1/C9H11N3O2/c1-12(2)11-10-8-6-4-3-5-7(8)9(13)14/h3-6H,1-2H3,(H,13,14)

Property Name	Value
Molecular Formula	C9H11N3O2
Molecular Weight	193.09
AlogP	1.95
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	3.0
Polar Surface Area	65.26
Heavy Atoms	14.0

Property Name

Value

Molecular Formula

C9H11N3O2

Molecular Weight

193.09

AlogP

1.95

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

3.0

Polar Surface Area

65.26

Heavy Atoms

14.0

Resources	Reference
CAS NUMBER	20119-28-2
NORMAN SUSDAT
FDA SRS	MEP5DE3GSW
PubChem	88371

Resources

Reference

CAS NUMBER

20119-28-2

NORMAN SUSDAT

FDA SRS

MEP5DE3GSW

PubChem

88371

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

2-(3,3-DIMETHYLTRIAZEN-1-YL)BENZOIC ACID

Structure

Physicochemical Descriptors

Cross References