EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID4072154

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID4072154


InChI Key	JCDRSDQQFZMLMN-UHFFFAOYSA-N
Smiles	O=P1(O)OCC2(CO1)COP(=O)(O)OC2.N=1C(=NC(=NC1N)N)N.N=1C(=NC(=NC1N)N)N
InChI	InChI=1/C5H10O8P2.2C3H6N6/c6-14(7)10-1-5(2-11-14)3-12-15(8,9)13-4-5;24-1-7-2(5)9-3(6)8-1/h1-4H2,(H,6,7)(H,8,9);2(H6,4,5,6,7,8,9)

InChI Key

JCDRSDQQFZMLMN-UHFFFAOYSA-N

Smiles

O=P1(O)OCC2(CO1)COP(=O)(O)OC2.N=1C(=NC(=NC1N)N)N.N=1C(=NC(=NC1N)N)N

InChI

InChI=1/C5H10O8P2.2C3H6N6/c6-14(7)10-1-5(2-11-14)3-12-15(8,9)13-4-5;2*4-1-7-2(5)9-3(6)8-1/h1-4H2,(H,6,7)(H,8,9);2*(H6,4,5,6,7,8,9)

Property Name	Value
Molecular Formula	C5H10O8P2
Molecular Weight	512.12
AlogP	-3.51
Hydrogen Bond Acceptor	12.0
Hydrogen Bond Donor	14.0
Polar Surface Area	349.36
Heavy Atoms	33.0

Property Name

Value

Molecular Formula

C5H10O8P2

Molecular Weight

512.12

AlogP

-3.51

Hydrogen Bond Acceptor

12.0

Hydrogen Bond Donor

14.0

Polar Surface Area

349.36

Heavy Atoms

33.0

Resources	Reference
CAS NUMBER	70776-17-9
NORMAN SUSDAT
PubChem	155571

Resources

Reference

CAS NUMBER

70776-17-9

NORMAN SUSDAT

PubChem

155571

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

1,3,5-TRIAZINE-2,4,6-TRIAMINE, COMPOUND WITH 3,9-DIHYDROXY-2,4,8,10-TETRAOXA-3,9-DIPHOSPHASPIRO[5.5]UNDECANE 3,9-DIOXIDE (2:1)

Structure

Physicochemical Descriptors

Cross References