EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	G7D0YY0CAI
EPA CompTox	DTXSID90233401

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

G7D0YY0CAI

EPA CompTox

DTXSID90233401


InChI Key	ARKJMTOSOBNTRN-UHFFFAOYSA-N
Smiles	COc1c(C(=O)O)c(Sc2ccccc2)ccc1
InChI	InChI=1S/C14H12O3S/c1-17-11-8-5-9-12(13(11)14(15)16)18-10-6-3-2-4-7-10/h2-9H,1H3,(H,15,16)

InChI Key

ARKJMTOSOBNTRN-UHFFFAOYSA-N

Smiles

COc1c(C(=O)O)c(Sc2ccccc2)ccc1

InChI

InChI=1S/C14H12O3S/c1-17-11-8-5-9-12(13(11)14(15)16)18-10-6-3-2-4-7-10/h2-9H,1H3,(H,15,16)

Property Name	Value
Molecular Formula	C14H12O3S1
Molecular Weight	260.05
AlogP	3.54
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	4.0
Polar Surface Area	46.53
Heavy Atoms	18.0

Property Name

Value

Molecular Formula

C14H12O3S1

Molecular Weight

260.05

AlogP

3.54

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

4.0

Polar Surface Area

46.53

Heavy Atoms

18.0

Resources	Reference
CAS NUMBER	84434-14-0
NORMAN SUSDAT
FDA SRS	G7D0YY0CAI
PubChem	3019856
ChemSpider	2286925.0

Resources

Reference

CAS NUMBER

84434-14-0

NORMAN SUSDAT

FDA SRS

G7D0YY0CAI

PubChem

3019856

ChemSpider

2286925.0

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, Volume 54, Issue D1, 6 January 2026, Pages D1397–D1404, https://doi.org/10.1093/nar/gkaf1251

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

6-(PHENYLTHIO)-O-ANISIC ACID

Structure

Physicochemical Descriptors

Cross References