EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Salt-form
UNII	LBD3UE345W
EPA CompTox	DTXSID60205170

Keyword(s):

Human Metabolites

Molecule Category

Salt-form

UNII

LBD3UE345W

EPA CompTox

DTXSID60205170


InChI Key	MGEVGECQZUIPSV-UHFFFAOYSA-N
Smiles	F[P-](F)(F)(F)(F)F.CN(C)[P+](On1nnc2c1cccc2)(N(C)C)N(C)C
InChI	InChI=1S/C12H22N6OP/c1-15(2)20(16(3)4,17(5)6)19-18-12-10-8-7-9-11(12)13-14-18/h7-10H,1-6H3/q+1

InChI Key

MGEVGECQZUIPSV-UHFFFAOYSA-N

Smiles

F[P-](F)(F)(F)(F)F.CN(C)[P+](On1nnc2c1cccc2)(N(C)C)N(C)C

InChI

InChI=1S/C12H22N6OP/c1-15(2)20(16(3)4,17(5)6)19-18-12-10-8-7-9-11(12)13-14-18/h7-10H,1-6H3/q+1

Property Name	Value
Molecular Formula	C12H22N6O1P1
Molecular Weight	297.16
AlogP	1.22
Hydrogen Bond Acceptor	7.0
Number of Rotational Bond	5.0
Polar Surface Area	49.66
Heavy Atoms	20.0

Property Name

Value

Molecular Formula

C12H22N6O1P1

Molecular Weight

297.16

AlogP

1.22

Hydrogen Bond Acceptor

7.0

Number of Rotational Bond

5.0

Polar Surface Area

49.66

Heavy Atoms

20.0

Resources	Reference
CAS NUMBER	56602-33-6
NORMAN SUSDAT
FDA SRS	LBD3UE345W
PubChem	151348
ChemSpider	133386.0

Resources

Reference

CAS NUMBER

56602-33-6

NORMAN SUSDAT

FDA SRS

LBD3UE345W

PubChem

151348

ChemSpider

133386.0

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

TRI(DIMETHYLAMINO)BENZOTRIAZOL-1-YLOXYPHOSPHONIUM HEXAFLUOROPHOSPHATE

Structure

Physicochemical Descriptors

Cross References