EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	W9CI6CR77M
EPA CompTox	DTXSID90201569

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

W9CI6CR77M

EPA CompTox

DTXSID90201569


InChI Key	WXFJHNDXYIDTAF-UHFFFAOYSA-N
Smiles	O=C1C2=C(N=CN2CCOS(=O)(=O)O)N(C(=O)N1C)C.OC=1C(=NC=C(C1CO)CO)C
InChI	InChI=1/C9H12N4O6S.C8H11NO3/c1-11-7-6(8(14)12(2)9(11)15)13(5-10-7)3-4-19-20(16,17)18;1-5-8(12)7(4-11)6(3-10)2-9-5/h5H,3-4H2,1-2H3,(H,16,17,18);2,10-12H,3-4H2,1H3

InChI Key

WXFJHNDXYIDTAF-UHFFFAOYSA-N

Smiles

O=C1C2=C(N=CN2CCOS(=O)(=O)O)N(C(=O)N1C)C.OC=1C(=NC=C(C1CO)CO)C

InChI

InChI=1/C9H12N4O6S.C8H11NO3/c1-11-7-6(8(14)12(2)9(11)15)13(5-10-7)3-4-19-20(16,17)18;1-5-8(12)7(4-11)6(3-10)2-9-5/h5H,3-4H2,1-2H3,(H,16,17,18);2,10-12H,3-4H2,1H3

Property Name	Value
Molecular Formula	C9H12N4O6S
Molecular Weight	473.12
AlogP	-1.67
Hydrogen Bond Acceptor	13.0
Hydrogen Bond Donor	4.0
Number of Rotational Bond	6.0
Polar Surface Area	199.0
Heavy Atoms	32.0

Property Name

Value

Molecular Formula

C9H12N4O6S

Molecular Weight

473.12

AlogP

-1.67

Hydrogen Bond Acceptor

13.0

Hydrogen Bond Donor

4.0

Number of Rotational Bond

6.0

Polar Surface Area

199.0

Heavy Atoms

32.0

Resources	Reference
CAS NUMBER	53403-97-7
NORMAN SUSDAT
FDA SRS	W9CI6CR77M
PubChem	71729

Resources

Reference

CAS NUMBER

53403-97-7

NORMAN SUSDAT

FDA SRS

W9CI6CR77M

PubChem

71729

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...

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Last update: Monday, 3 November 2025

PYRIDOFYLLINE

Structure

Physicochemical Descriptors

Cross References