EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	B2SK7999YL
EPA CompTox	DTXSID90194922

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

B2SK7999YL

EPA CompTox

DTXSID90194922


InChI Key	QHWZTVCCBMIIKE-SHYZEUOFSA-N
Smiles	O=c1ccn([C@H]2C[C@H](O)[C@@H](CO[P@@](=O)(O)OP(=O)(O)O)O2)c(=O)[nH]1
InChI	InChI=1S/C9H14N2O11P2/c12-5-3-8(11-2-1-7(13)10-9(11)14)21-6(5)4-20-24(18,19)22-23(15,16)17/h1-2,5-6,8,12H,3-4H2,(H,18,19)(H,10,13,14)(H2,15,16,17)/t5-,6+,8+/m0/s1

InChI Key

QHWZTVCCBMIIKE-SHYZEUOFSA-N

Smiles

O=c1ccn([C@H]2C[C@H](O)[C@@H](CO[P@@](=O)(O)OP(=O)(O)O)O2)c(=O)[nH]1

InChI

InChI=1S/C9H14N2O11P2/c12-5-3-8(11-2-1-7(13)10-9(11)14)21-6(5)4-20-24(18,19)22-23(15,16)17/h1-2,5-6,8,12H,3-4H2,(H,18,19)(H,10,13,14)(H2,15,16,17)/t5-,6+,8+/m0/s1

Property Name	Value
Molecular Formula	C9H14N2O11P2
Molecular Weight	388.01
AlogP	-1.18
Hydrogen Bond Acceptor	10.0
Hydrogen Bond Donor	5.0
Number of Rotational Bond	6.0
Polar Surface Area	197.87
Heavy Atoms	24.0

Property Name

Value

Molecular Formula

C9H14N2O11P2

Molecular Weight

388.01

AlogP

-1.18

Hydrogen Bond Acceptor

10.0

Hydrogen Bond Donor

5.0

Number of Rotational Bond

6.0

Polar Surface Area

197.87

Heavy Atoms

24.0

Resources	Reference
CAS NUMBER	4208-67-7
NORMAN SUSDAT
FDA SRS	B2SK7999YL
PubChem	145729

Resources

Reference

CAS NUMBER

4208-67-7

NORMAN SUSDAT

FDA SRS

B2SK7999YL

PubChem

145729

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

DUDP

Structure

Physicochemical Descriptors

Cross References