EcoDrugPlus


Synonyms	R(+)xk469
Status
Molecule Category	Free-form
UNII	8VSJ573G09
EPA CompTox	DTXSID80166279

Synonyms

R(+)xk469

Status

Molecule Category

Free-form

UNII

8VSJ573G09

EPA CompTox

DTXSID80166279


InChI Key	NUQZXROIVGBRGR-SNVBAGLBSA-N
Smiles	C[C@@H](Oc1ccc(Oc2cnc3ccc(Cl)cc3n2)cc1)C(=O)O
InChI	InChI=1S/C17H13ClN2O4/c1-10(17(21)22)23-12-3-5-13(6-4-12)24-16-9-19-14-7-2-11(18)8-15(14)20-16/h2-10H,1H3,(H,21,22)/t10-/m1/s1

InChI Key

NUQZXROIVGBRGR-SNVBAGLBSA-N

Smiles

C[C@@H](Oc1ccc(Oc2cnc3ccc(Cl)cc3n2)cc1)C(=O)O

InChI

InChI=1S/C17H13ClN2O4/c1-10(17(21)22)23-12-3-5-13(6-4-12)24-16-9-19-14-7-2-11(18)8-15(14)20-16/h2-10H,1H3,(H,21,22)/t10-/m1/s1

Property Name	Value
Molecular Formula	C17H13ClN2O4
Molecular Weight	344.75
AlogP	3.93
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	5.0
Polar Surface Area	81.54
Molecular species	ACID
Aromatic Rings	3.0
Heavy Atoms	24.0

Property Name

Value

Molecular Formula

C17H13ClN2O4

Molecular Weight

344.75

AlogP

3.93

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

5.0

Polar Surface Area

81.54

Molecular species

ACID

Aromatic Rings

3.0

Heavy Atoms

24.0

Resources	Reference
ChEMBL	CHEMBL1741037
FDA SRS	8VSJ573G09
SureChEMBL	SCHEMBL10261981
ZINC	ZINC000001539116

Resources

Reference

ChEMBL

FDA SRS

SureChEMBL

ZINC

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

R(+)XK469

Structure

Physicochemical Descriptors

Cross References