EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	1PO9LWW5IN

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

1PO9LWW5IN


InChI Key	BHGKFSWHUYVRRH-UHFFFAOYSA-N
Smiles	CC[S]([O-])(=O)=O.OC1(N=CN[n+]2ccc3ccccc3c12)c4ccc(Cl)cc4
InChI	InChI=1S/C17H13ClN3O/c18-14-7-5-13(6-8-14)17(22)16-15-4-2-1-3-12(15)9-10-21(16)20-11-19-17/h1-11,22H,(H,19,20)/q+1

InChI Key

BHGKFSWHUYVRRH-UHFFFAOYSA-N

Smiles

CC[S]([O-])(=O)=O.OC1(N=CN[n+]2ccc3ccccc3c12)c4ccc(Cl)cc4

InChI

InChI=1S/C17H13ClN3O/c18-14-7-5-13(6-8-14)17(22)16-15-4-2-1-3-12(15)9-10-21(16)20-11-19-17/h1-11,22H,(H,19,20)/q+1

Property Name	Value
Molecular Formula	C17H13Cl1N3O1
Molecular Weight	310.07
AlogP	2.56
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	1.0
Polar Surface Area	48.5
Heavy Atoms	22.0

Property Name

Value

Molecular Formula

C17H13Cl1N3O1

Molecular Weight

310.07

AlogP

2.56

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

1.0

Polar Surface Area

48.5

Heavy Atoms

22.0

Resources	Reference
CAS NUMBER	97110-59-3
NORMAN SUSDAT
FDA SRS	1PO9LWW5IN

Resources

Reference

CAS NUMBER

97110-59-3

NORMAN SUSDAT

FDA SRS

1PO9LWW5IN

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

TRAZIUM ESILATE

Structure

Physicochemical Descriptors

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