EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	9I7U4X189B
EPA CompTox	DTXSID2042482

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

9I7U4X189B

EPA CompTox

DTXSID2042482


InChI Key	BABJTMNVJXLAEX-UHFFFAOYSA-N
Smiles	CN(C)P(=O)(N(C)C)N1N=C(N=C1N)C1=CC=CC=C1
InChI	InChI=1S/C12H19N6OP/c1-16(2)20(19,17(3)4)18-12(13)14-11(15-18)10-8-6-5-7-9-10/h5-9H,1-4H3,(H2,13,14,15)

InChI Key

BABJTMNVJXLAEX-UHFFFAOYSA-N

Smiles

CN(C)P(=O)(N(C)C)N1N=C(N=C1N)C1=CC=CC=C1

InChI

InChI=1S/C12H19N6OP/c1-16(2)20(19,17(3)4)18-12(13)14-11(15-18)10-8-6-5-7-9-10/h5-9H,1-4H3,(H2,13,14,15)

Property Name	Value
Molecular Formula	C12H19N6OP
Molecular Weight	294.14
AlogP	1.44
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	4.0
Polar Surface Area	81.01
Heavy Atoms	20.0

Property Name

Value

Molecular Formula

C12H19N6OP

Molecular Weight

294.14

AlogP

1.44

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

4.0

Polar Surface Area

81.01

Heavy Atoms

20.0

Resources	Reference
CAS NUMBER	1031-47-6
NORMAN SUSDAT
FDA SRS	9I7U4X189B
PubChem	13943
ChemSpider	13341.0

Resources

Reference

CAS NUMBER

1031-47-6

NORMAN SUSDAT

FDA SRS

9I7U4X189B

PubChem

13943

ChemSpider

13341.0

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...

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

Last update: Monday, 3 November 2025

TRIAMIPHOS

Structure

Physicochemical Descriptors

Cross References