EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	HDQ4N37UGV
EPA CompTox	DTXSID30973950

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

HDQ4N37UGV

EPA CompTox

DTXSID30973950


InChI Key	MYYIAHXIVFADCU-QMMMGPOBSA-N
Smiles	CN1C=NC=C1CC(C(=O)O)NC(=O)CCN
InChI	InChI=1S/C10H16N4O3/c1-14-6-12-5-7(14)4-8(10(16)17)13-9(15)2-3-11/h5-6,8H,2-4,11H2,1H3,(H,13,15)(H,16,17)/t8-/m0/s1

InChI Key

MYYIAHXIVFADCU-QMMMGPOBSA-N

Smiles

CN1C=NC=C1CC(C(=O)O)NC(=O)CCN

InChI

InChI=1S/C10H16N4O3/c1-14-6-12-5-7(14)4-8(10(16)17)13-9(15)2-3-11/h5-6,8H,2-4,11H2,1H3,(H,13,15)(H,16,17)/t8-/m0/s1

Property Name	Value
Molecular Formula	C10H16N4O3
Molecular Weight	240.12
AlogP	-0.28
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	6.0
Polar Surface Area	113.73
Heavy Atoms	17.0

Property Name

Value

Molecular Formula

C10H16N4O3

Molecular Weight

240.12

AlogP

-0.28

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

6.0

Polar Surface Area

113.73

Heavy Atoms

17.0

Resources	Reference
CAS NUMBER	584-85-0
NORMAN SUSDAT
FDA SRS	HDQ4N37UGV
ChemSpider	100482.0

Resources

Reference

CAS NUMBER

584-85-0

NORMAN SUSDAT

FDA SRS

HDQ4N37UGV

ChemSpider

100482.0

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

L-ANSERINE

Structure

Physicochemical Descriptors

Cross References