EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	5O564RN1QD
EPA CompTox	DTXSID50219100

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

5O564RN1QD

EPA CompTox

DTXSID50219100


InChI Key	FOIPWTMKYXWFGC-UHFFFAOYSA-N
Smiles	O=P(O)(O)OCCN(C(=N)N)C
InChI	InChI=1/C4H12N3O4P/c1-7(4(5)6)2-3-11-12(8,9)10/h2-3H2,1H3,(H3,5,6)(H2,8,9,10)

InChI Key

FOIPWTMKYXWFGC-UHFFFAOYSA-N

Smiles

O=P(O)(O)OCCN(C(=N)N)C

InChI

InChI=1/C4H12N3O4P/c1-7(4(5)6)2-3-11-12(8,9)10/h2-3H2,1H3,(H3,5,6)(H2,8,9,10)

Property Name	Value
Molecular Formula	C4H12N3O4P
Molecular Weight	197.06
AlogP	-1.08
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	4.0
Number of Rotational Bond	4.0
Polar Surface Area	119.87
Heavy Atoms	12.0

Property Name

Value

Molecular Formula

C4H12N3O4P

Molecular Weight

197.06

AlogP

-1.08

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

4.0

Number of Rotational Bond

4.0

Polar Surface Area

119.87

Heavy Atoms

12.0

Resources	Reference
CAS NUMBER	6903-79-3
NORMAN SUSDAT
FDA SRS	5O564RN1QD
PubChem	23342

Resources

Reference

CAS NUMBER

6903-79-3

NORMAN SUSDAT

FDA SRS

5O564RN1QD

PubChem

23342

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

CREATINOLFOSFATE

Structure

Physicochemical Descriptors

Cross References