EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	45DN363J8C
EPA CompTox	DTXSID10159619

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

45DN363J8C

EPA CompTox

DTXSID10159619


InChI Key	VOSLIUIVGWBSOK-UHFFFAOYSA-N
Smiles	Nc1ccc(Nc2ccccc2)c(N)c1
InChI	InChI=1S/C12H13N3/c13-9-6-7-12(11(14)8-9)15-10-4-2-1-3-5-10/h1-8,15H,13-14H2

InChI Key

VOSLIUIVGWBSOK-UHFFFAOYSA-N

Smiles

Nc1ccc(Nc2ccccc2)c(N)c1

InChI

InChI=1S/C12H13N3/c13-9-6-7-12(11(14)8-9)15-10-4-2-1-3-5-10/h1-8,15H,13-14H2

Property Name	Value
Molecular Formula	C12H13N3
Molecular Weight	199.11
AlogP	2.59
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	2.0
Polar Surface Area	64.07
Heavy Atoms	15.0

Property Name

Value

Molecular Formula

C12H13N3

Molecular Weight

199.11

AlogP

2.59

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

2.0

Polar Surface Area

64.07

Heavy Atoms

15.0

Resources	Reference
CAS NUMBER	136-17-4
NORMAN SUSDAT
FDA SRS	45DN363J8C
PubChem	8683
ChemSpider	8359.0

Resources

Reference

CAS NUMBER

136-17-4

NORMAN SUSDAT

FDA SRS

45DN363J8C

PubChem

8683

ChemSpider

8359.0

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

1,2,4-BENZENETRIAMINE, N'-PHENYL-

Structure

Physicochemical Descriptors

Cross References