EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID30165954

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID30165954


InChI Key	VPYKTMHVSTXCMB-UHFFFAOYSA-N
Smiles	Sc1c(cccc1)C(=O)Oc1ccccc1
InChI	InChI=1S/C13H10O2S/c14-13(11-8-4-5-9-12(11)16)15-10-6-2-1-3-7-10/h1-9,16H

InChI Key

VPYKTMHVSTXCMB-UHFFFAOYSA-N

Smiles

Sc1c(cccc1)C(=O)Oc1ccccc1

InChI

InChI=1S/C13H10O2S/c14-13(11-8-4-5-9-12(11)16)15-10-6-2-1-3-7-10/h1-9,16H

Property Name	Value
Molecular Formula	C13H10O2S1
Molecular Weight	230.04
AlogP	3.19
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	2.0
Polar Surface Area	26.3
Heavy Atoms	16.0

Property Name

Value

Molecular Formula

C13H10O2S1

Molecular Weight

230.04

AlogP

3.19

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

2.0

Polar Surface Area

26.3

Heavy Atoms

16.0

Resources	Reference
CAS NUMBER	15570-18-0
NORMAN SUSDAT
PubChem	84990
ChemSpider	76667.0

Resources

Reference

CAS NUMBER

15570-18-0

NORMAN SUSDAT

PubChem

84990

ChemSpider

76667.0

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...

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Last update: Monday, 3 November 2025

PHENYL 2-MERCAPTOBENZOATE

Structure

Physicochemical Descriptors

Cross References