EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	7488PCM6I2
EPA CompTox	DTXSID5058066

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

7488PCM6I2

EPA CompTox

DTXSID5058066


InChI Key	GINJFDRNADDBIN-FXQIFTODSA-N
Smiles	C[C@@H](C(=O)N[C@@H](C)C(=O)O)NC(=O)[C@H](CCP(=O)(C)O)N
InChI	InChI=1S/C11H22N3O6P/c1-6(9(15)14-7(2)11(17)18)13-10(16)8(12)4-5-21(3,19)20/h6-8H,4-5,12H2,1-3H3,(H,13,16)(H,14,15)(H,17,18)(H,19,20)/t6-,7-,8-/m0/s1

InChI Key

GINJFDRNADDBIN-FXQIFTODSA-N

Smiles

C[C@@H](C(=O)N[C@@H](C)C(=O)O)NC(=O)[C@H](CCP(=O)(C)O)N

InChI

InChI=1S/C11H22N3O6P/c1-6(9(15)14-7(2)11(17)18)13-10(16)8(12)4-5-21(3,19)20/h6-8H,4-5,12H2,1-3H3,(H,13,16)(H,14,15)(H,17,18)(H,19,20)/t6-,7-,8-/m0/s1

Property Name	Value
Molecular Formula	C11H22N3O6P1
Molecular Weight	323.12
AlogP	0.38
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	5.0
Number of Rotational Bond	8.0
Polar Surface Area	165.8
Heavy Atoms	21.0

Property Name

Value

Molecular Formula

C11H22N3O6P1

Molecular Weight

323.12

AlogP

0.38

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

5.0

Number of Rotational Bond

8.0

Polar Surface Area

165.8

Heavy Atoms

21.0

Resources	Reference
CAS NUMBER	35597-43-4
NORMAN SUSDAT
FDA SRS	7488PCM6I2
PubChem	5462314
ChemSpider	4575372.0

Resources

Reference

CAS NUMBER

35597-43-4

NORMAN SUSDAT

FDA SRS

7488PCM6I2

PubChem

5462314

ChemSpider

4575372.0

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

BILANAFOS

Structure

Physicochemical Descriptors

Cross References