EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID30928041

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID30928041


InChI Key	SYDYRFPJJJPJFE-UHFFFAOYSA-N
Smiles	OCNC=1N=C(N=C(N1)N(CO)CO)N(CO)CO
InChI	InChI=1/C8H16N6O5/c15-1-9-6-10-7(13(2-16)3-17)12-8(11-6)14(4-18)5-19/h15-19H,1-5H2,(H,9,10,11,12)

InChI Key

SYDYRFPJJJPJFE-UHFFFAOYSA-N

Smiles

OCNC=1N=C(N=C(N1)N(CO)CO)N(CO)CO

InChI

InChI=1/C8H16N6O5/c15-1-9-6-10-7(13(2-16)3-17)12-8(11-6)14(4-18)5-19/h15-19H,1-5H2,(H,9,10,11,12)

Property Name	Value
Molecular Formula	C8H16N6O5
Molecular Weight	276.12
AlogP	-3.93
Hydrogen Bond Acceptor	10.0
Hydrogen Bond Donor	6.0
Number of Rotational Bond	7.0
Polar Surface Area	161.56
Heavy Atoms	19.0

Property Name

Value

Molecular Formula

C8H16N6O5

Molecular Weight

276.12

AlogP

-3.93

Hydrogen Bond Acceptor

10.0

Hydrogen Bond Donor

6.0

Number of Rotational Bond

7.0

Polar Surface Area

161.56

Heavy Atoms

19.0

Resources	Reference
CAS NUMBER	13329-69-6
NORMAN SUSDAT
PubChem	83347

Resources

Reference

CAS NUMBER

13329-69-6

NORMAN SUSDAT

PubChem

83347

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

[[6-[(HYDROXYMETHYL)AMINO]-1,3,5-TRIAZINE-2,4-DIYL]DINITRILO]TETRAKISMETHANOL

Structure

Physicochemical Descriptors

Cross References