EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	ZE9MQP77FG
EPA CompTox	DTXSID20220081

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

ZE9MQP77FG

EPA CompTox

DTXSID20220081


InChI Key	ULXDFYDZZFYGIY-SDBHATRESA-N
Smiles	CC(=O)OCC1OC(C(OC(=O)C)C1OC(=O)C)n1cnc2c1[nH]c(N)nc2=O
InChI	InChI=1S/C16H19N5O8/c1-6(22)26-4-9-11(27-7(2)23)12(28-8(3)24)15(29-9)21-5-18-10-13(21)19-16(17)20-14(10)25/h5,9,11-12,15H,4H2,1-3H3,(H3,17,19,20,25)/t9-,11-,12+,15+/m0/s1

InChI Key

ULXDFYDZZFYGIY-SDBHATRESA-N

Smiles

CC(=O)OCC1OC(C(OC(=O)C)C1OC(=O)C)n1cnc2c1[nH]c(N)nc2=O

InChI

InChI=1S/C16H19N5O8/c1-6(22)26-4-9-11(27-7(2)23)12(28-8(3)24)15(29-9)21-5-18-10-13(21)19-16(17)20-14(10)25/h5,9,11-12,15H,4H2,1-3H3,(H3,17,19,20,25)/t9-,11-,12+,15+/m0/s1

Property Name	Value
Molecular Formula	C16H19N5O8
Molecular Weight	409.12
AlogP	-0.73
Hydrogen Bond Acceptor	12.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	5.0
Polar Surface Area	178.71
Heavy Atoms	29.0

Property Name

Value

Molecular Formula

C16H19N5O8

Molecular Weight

409.12

AlogP

-0.73

Hydrogen Bond Acceptor

12.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

5.0

Polar Surface Area

178.71

Heavy Atoms

29.0

Resources	Reference
CAS NUMBER	6979-94-8
NORMAN SUSDAT
FDA SRS	ZE9MQP77FG
PubChem	65173
ChemSpider	58675.0

Resources

Reference

CAS NUMBER

6979-94-8

NORMAN SUSDAT

FDA SRS

ZE9MQP77FG

PubChem

65173

ChemSpider

58675.0

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

TRIACETYLGUANOSINE

Structure

Physicochemical Descriptors

Cross References