EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	VZ2CB55VQE
EPA CompTox	DTXSID00233432

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

VZ2CB55VQE

EPA CompTox

DTXSID00233432


InChI Key	VOKXGVHRVUGNCQ-UHFFFAOYSA-N
Smiles	CC(=O)Nc1c(C(=O)O)c(Sc2ccccc2)ccc1
InChI	InChI=1S/C15H13NO3S/c1-10(17)16-12-8-5-9-13(14(12)15(18)19)20-11-6-3-2-4-7-11/h2-9H,1H3,(H,16,17)(H,18,19)

InChI Key

VOKXGVHRVUGNCQ-UHFFFAOYSA-N

Smiles

CC(=O)Nc1c(C(=O)O)c(Sc2ccccc2)ccc1

InChI

InChI=1S/C15H13NO3S/c1-10(17)16-12-8-5-9-13(14(12)15(18)19)20-11-6-3-2-4-7-11/h2-9H,1H3,(H,16,17)(H,18,19)

Property Name	Value
Molecular Formula	C15H13N1O3S1
Molecular Weight	287.06
AlogP	4.14
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	4.0
Polar Surface Area	69.89
Heavy Atoms	20.0

Property Name

Value

Molecular Formula

C15H13N1O3S1

Molecular Weight

287.06

AlogP

4.14

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

4.0

Polar Surface Area

69.89

Heavy Atoms

20.0

Resources	Reference
CAS NUMBER	84455-38-9
NORMAN SUSDAT
FDA SRS	VZ2CB55VQE
PubChem	3019896
ChemSpider	2286948.0

Resources

Reference

CAS NUMBER

84455-38-9

NORMAN SUSDAT

FDA SRS

VZ2CB55VQE

PubChem

3019896

ChemSpider

2286948.0

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

2-ACETAMIDO-6-(PHENYLTHIO)BENZOIC ACID

Structure

Physicochemical Descriptors

Cross References