EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	4KJ568Y783
EPA CompTox	DTXSID5057961

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

4KJ568Y783

EPA CompTox

DTXSID5057961


InChI Key	RRKHIAYNPVQKEF-UHFFFAOYSA-N
Smiles	CC1C2=C(C(=CC=C2)SC3=NC(=CC(=N3)OC)OC)C(=O)O1
InChI	InChI=1S/C15H14N2O4S/c1-8-9-5-4-6-10(13(9)14(18)21-8)22-15-16-11(19-2)7-12(17-15)20-3/h4-8H,1-3H3

InChI Key

RRKHIAYNPVQKEF-UHFFFAOYSA-N

Smiles

CC1C2=C(C(=CC=C2)SC3=NC(=CC(=N3)OC)OC)C(=O)O1

InChI

InChI=1S/C15H14N2O4S/c1-8-9-5-4-6-10(13(9)14(18)21-8)22-15-16-11(19-2)7-12(17-15)20-3/h4-8H,1-3H3

Property Name	Value
Molecular Formula	C15H14N2O4S1
Molecular Weight	318.07
AlogP	2.88
Hydrogen Bond Acceptor	7.0
Number of Rotational Bond	4.0
Polar Surface Area	70.54
Heavy Atoms	22.0

Property Name

Value

Molecular Formula

C15H14N2O4S1

Molecular Weight

318.07

AlogP

2.88

Hydrogen Bond Acceptor

7.0

Number of Rotational Bond

4.0

Polar Surface Area

70.54

Heavy Atoms

22.0

Resources	Reference
CAS NUMBER	135186-78-6
NORMAN SUSDAT
FDA SRS	4KJ568Y783
PubChem	9948894
ChemSpider	8124505.0

Resources

Reference

CAS NUMBER

135186-78-6

NORMAN SUSDAT

FDA SRS

4KJ568Y783

PubChem

9948894

ChemSpider

8124505.0

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, 2025, gkaf1251 Read...

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

PYRIFTALID

Structure

Physicochemical Descriptors

Cross References