EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID20868987

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID20868987


InChI Key	UVAAUIDYGIWLMB-HGNFPZBQSA-N
Smiles	CC(=O)O[C@@H]1[C@H](N)[C@@H](OP(=O)(O)O)[C@@]2(C(=O)O)CS[C@@](O)(C(N)=O)[C@@H]1O2
InChI	InChI=1S/C11H17N2O11PS/c1-3(14)22-5-4(12)6(24-25(19,20)21)10(9(16)17)2-26-11(18,8(13)15)7(5)23-10/h4-7,18H,2,12H2,1H3,(H2,13,15)(H,16,17)(H2,19,20,21)/t4-,5+,6+,7+,10+,11+/m0/s1

InChI Key

UVAAUIDYGIWLMB-HGNFPZBQSA-N

Smiles

CC(=O)O[C@@H]1[C@H](N)[C@@H](OP(=O)(O)O)[C@@]2(C(=O)O)CS[C@@](O)(C(N)=O)[C@@H]1O2

InChI

InChI=1S/C11H17N2O11PS/c1-3(14)22-5-4(12)6(24-25(19,20)21)10(9(16)17)2-26-11(18,8(13)15)7(5)23-10/h4-7,18H,2,12H2,1H3,(H2,13,15)(H,16,17)(H2,19,20,21)/t4-,5+,6+,7+,10+,11+/m0/s1

Property Name	Value
Molecular Formula	C11H17N2O11PS
Molecular Weight	416.03
AlogP	-2.08
Hydrogen Bond Acceptor	10.0
Hydrogen Bond Donor	7.0
Number of Rotational Bond	5.0
Polar Surface Area	229.92
Heavy Atoms	26.0

Property Name

Value

Molecular Formula

C11H17N2O11PS

Molecular Weight

416.03

AlogP

-2.08

Hydrogen Bond Acceptor

10.0

Hydrogen Bond Donor

7.0

Number of Rotational Bond

5.0

Polar Surface Area

229.92

Heavy Atoms

26.0

Resources	Reference
CAS NUMBER	87913-21-1
NORMAN SUSDAT
PubChem	5327077

Resources

Reference

CAS NUMBER

87913-21-1

NORMAN SUSDAT

PubChem

5327077

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

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