EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	86C4MRT55A
EPA CompTox	DTXSID4020290

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

86C4MRT55A

EPA CompTox

DTXSID4020290


InChI Key	SZRPDCCEHVWOJX-UHFFFAOYSA-N
Smiles	CC1=C(C(=CC=C1)NC2=CC(=NC(=N2)SCC(=O)O)Cl)C
InChI	InChI=1S/C14H14ClN3O2S/c1-8-4-3-5-10(9(8)2)16-12-6-11(15)17-14(18-12)21-7-13(19)20/h3-6H,7H2,1-2H3,(H,19,20)(H,16,17,18)

InChI Key

SZRPDCCEHVWOJX-UHFFFAOYSA-N

Smiles

CC1=C(C(=CC=C1)NC2=CC(=NC(=N2)SCC(=O)O)Cl)C

InChI

InChI=1S/C14H14ClN3O2S/c1-8-4-3-5-10(9(8)2)16-12-6-11(15)17-14(18-12)21-7-13(19)20/h3-6H,7H2,1-2H3,(H,19,20)(H,16,17,18)

Property Name	Value
Molecular Formula	C14H14Cl1N3O2S1
Molecular Weight	323.05
AlogP	3.09
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	4.0
Polar Surface Area	78.34
Heavy Atoms	21.0

Property Name

Value

Molecular Formula

C14H14Cl1N3O2S1

Molecular Weight

323.05

AlogP

3.09

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

4.0

Polar Surface Area

78.34

Heavy Atoms

21.0

Resources	Reference
CAS NUMBER	50892-23-4
NORMAN SUSDAT
FDA SRS	86C4MRT55A
PubChem	5694
ChemSpider	5492.0

Resources

Reference

CAS NUMBER

50892-23-4

NORMAN SUSDAT

FDA SRS

86C4MRT55A

PubChem

5694

ChemSpider

5492.0

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

PIRINIXIC ACID

Structure

Physicochemical Descriptors

Cross References