EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	Z5M7SC6D5P

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

Z5M7SC6D5P


InChI Key	IWKDFIXLGQOEKD-UHFFFAOYSA-N
Smiles	Cc1cc(Cl)ccc1Cn2nc(C(O)=O)c3ccccc23
InChI	InChI=1S/C16H13ClN2O2/c1-10-8-12(17)7-6-11(10)9-19-14-5-3-2-4-13(14)15(18-19)16(20)21/h2-8H,9H2,1H3,(H,20,21)

InChI Key

IWKDFIXLGQOEKD-UHFFFAOYSA-N

Smiles

Cc1cc(Cl)ccc1Cn2nc(C(O)=O)c3ccccc23

InChI

InChI=1S/C16H13ClN2O2/c1-10-8-12(17)7-6-11(10)9-19-14-5-3-2-4-13(14)15(18-19)16(20)21/h2-8H,9H2,1H3,(H,20,21)

Property Name	Value
Molecular Formula	C16H13Cl1N2O2
Molecular Weight	300.07
AlogP	3.74
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	3.0
Polar Surface Area	55.12
Heavy Atoms	21.0

Property Name

Value

Molecular Formula

C16H13Cl1N2O2

Molecular Weight

300.07

AlogP

3.74

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

3.0

Polar Surface Area

55.12

Heavy Atoms

21.0

Resources	Reference
CAS NUMBER	50454-68-7
NORMAN SUSDAT
FDA SRS	Z5M7SC6D5P

Resources

Reference

CAS NUMBER

50454-68-7

NORMAN SUSDAT

FDA SRS

Z5M7SC6D5P

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

TOLNIDAMINE

Structure

Physicochemical Descriptors

Cross References