EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	2V6Z0JG2X0
EPA CompTox	DTXSID20161107

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

2V6Z0JG2X0

EPA CompTox

DTXSID20161107


InChI Key	IRQOBYXMACIFKD-UHFFFAOYSA-N
Smiles	O[C@H]([C@@H](O)C(=O)O)C(=O)O.CCN(CC)c1nc(nc(NN)n1)N(CC)CC
InChI	InChI=1S/C11H23N7/c1-5-17(6-2)10-13-9(16-12)14-11(15-10)18(7-3)8-4/h5-8,12H2,1-4H3,(H,13,14,15,16)

InChI Key

IRQOBYXMACIFKD-UHFFFAOYSA-N

Smiles

O[C@H]([C@@H](O)C(=O)O)C(=O)O.CCN(CC)c1nc(nc(NN)n1)N(CC)CC

InChI

InChI=1S/C11H23N7/c1-5-17(6-2)10-13-9(16-12)14-11(15-10)18(7-3)8-4/h5-8,12H2,1-4H3,(H,13,14,15,16)

Property Name	Value
Molecular Formula	C11H23N7
Molecular Weight	253.2
AlogP	0.85
Hydrogen Bond Acceptor	7.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	7.0
Polar Surface Area	83.2
Heavy Atoms	18.0

Property Name

Value

Molecular Formula

C11H23N7

Molecular Weight

253.2

AlogP

0.85

Hydrogen Bond Acceptor

7.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

7.0

Polar Surface Area

83.2

Heavy Atoms

18.0

Resources	Reference
CAS NUMBER	13957-36-3
NORMAN SUSDAT
FDA SRS	2V6Z0JG2X0
PubChem	71679
ChemSpider	64733.0

Resources

Reference

CAS NUMBER

13957-36-3

NORMAN SUSDAT

FDA SRS

2V6Z0JG2X0

PubChem

71679

ChemSpider

64733.0

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, Volume 54, Issue D1, 6 January 2026, Pages D1397–D1404, https://doi.org/10.1093/nar/gkaf1251

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

Last update: Monday, 3 November 2025

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Structure

Physicochemical Descriptors

Cross References