EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	180C9PJ8JT
EPA CompTox	DTXSID0047296

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

180C9PJ8JT

EPA CompTox

DTXSID0047296


InChI Key	SXONDGSPUVNZLO-UHFFFAOYSA-N
Smiles	C1=CC2=C(C=C1Cl)N(C(=O)N(C2=O)CC3=C(C=C(C=C3)Br)F)CC(=O)O
InChI	InChI=1S/C17H11BrClFN2O4/c18-10-2-1-9(13(20)5-10)7-22-16(25)12-4-3-11(19)6-14(12)21(17(22)26)8-15(23)24/h1-6H,7-8H2,(H,23,24)

InChI Key

SXONDGSPUVNZLO-UHFFFAOYSA-N

Smiles

C1=CC2=C(C=C1Cl)N(C(=O)N(C2=O)CC3=C(C=C(C=C3)Br)F)CC(=O)O

InChI

InChI=1S/C17H11BrClFN2O4/c18-10-2-1-9(13(20)5-10)7-22-16(25)12-4-3-11(19)6-14(12)21(17(22)26)8-15(23)24/h1-6H,7-8H2,(H,23,24)

Property Name	Value
Molecular Formula	C17H11Br1Cl1F1N2O4
Molecular Weight	439.96
AlogP	2.85
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	4.0
Polar Surface Area	81.3
Heavy Atoms	26.0

Property Name

Value

Molecular Formula

C17H11Br1Cl1F1N2O4

Molecular Weight

439.96

AlogP

2.85

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

4.0

Polar Surface Area

81.3

Heavy Atoms

26.0

Resources	Reference
CAS NUMBER	112733-06-9
NORMAN SUSDAT
FDA SRS	180C9PJ8JT
PubChem	5724
ChemSpider	5522.0

Resources

Reference

CAS NUMBER

112733-06-9

NORMAN SUSDAT

FDA SRS

180C9PJ8JT

PubChem

5724

ChemSpider

5522.0

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

ZENARESTAT

Structure

Physicochemical Descriptors

Cross References