EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	M351LCX45Y
EPA CompTox	DTXSID701018946

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

M351LCX45Y

EPA CompTox

DTXSID701018946


InChI Key	HDZZVAMISRMYHH-KCGFPETGSA-N
Smiles	c1cn(c2c1c(ncn2)N)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O
InChI	InChI=1S/C11H14N4O4/c12-9-5-1-2-15(10(5)14-4-13-9)11-8(18)7(17)6(3-16)19-11/h1-2,4,6-8,11,16-18H,3H2,(H2,12,13,14)/t6-,7-,8-,11-/m1/s1

InChI Key

HDZZVAMISRMYHH-KCGFPETGSA-N

Smiles

c1cn(c2c1c(ncn2)N)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O

InChI

InChI=1S/C11H14N4O4/c12-9-5-1-2-15(10(5)14-4-13-9)11-8(18)7(17)6(3-16)19-11/h1-2,4,6-8,11,16-18H,3H2,(H2,12,13,14)/t6-,7-,8-,11-/m1/s1

Property Name	Value
Molecular Formula	C11H14N4O4
Molecular Weight	266.1
AlogP	-1.38
Hydrogen Bond Acceptor	8.0
Hydrogen Bond Donor	4.0
Number of Rotational Bond	2.0
Polar Surface Area	126.65
Heavy Atoms	19.0

Property Name

Value

Molecular Formula

C11H14N4O4

Molecular Weight

266.1

AlogP

-1.38

Hydrogen Bond Acceptor

8.0

Hydrogen Bond Donor

4.0

Number of Rotational Bond

2.0

Polar Surface Area

126.65

Heavy Atoms

19.0

Resources	Reference
CAS NUMBER	69-33-0
NORMAN SUSDAT
FDA SRS	M351LCX45Y
PubChem	6245
ChemSpider	6009.0

Resources

Reference

CAS NUMBER

69-33-0

NORMAN SUSDAT

FDA SRS

M351LCX45Y

PubChem

6245

ChemSpider

6009.0

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...

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

Last update: Monday, 3 November 2025

TUBERCIDIN

Structure

Physicochemical Descriptors

Cross References