EcoDrugPlus


Keyword(s):	Food Contact Chemicals ; Plastic additives ; Industrial Chemicals
Molecule Category	Free-form
EPA CompTox	DTXSID3062316

Keyword(s):

Food Contact Chemicals ; Plastic additives ; Industrial Chemicals

Molecule Category

Free-form

EPA CompTox

DTXSID3062316


InChI Key	OLQIKGSZDTXODA-UHFFFAOYSA-N
Smiles	CC1=C(C=CC(O)=C1)C1(OS(=O)(=O)C2=C1C=CC=C2)C1=C(C)C=C(O)C=C1
InChI	InChI=1S/C21H18O5S/c1-13-11-15(22)7-9-17(13)21(18-10-8-16(23)12-14(18)2)19-5-3-4-6-20(19)27(24,25)26-21/h3-12,22-23H,1-2H3

InChI Key

OLQIKGSZDTXODA-UHFFFAOYSA-N

Smiles

CC1=C(C=CC(O)=C1)C1(OS(=O)(=O)C2=C1C=CC=C2)C1=C(C)C=C(O)C=C1

InChI

InChI=1S/C21H18O5S/c1-13-11-15(22)7-9-17(13)21(18-10-8-16(23)12-14(18)2)19-5-3-4-6-20(19)27(24,25)26-21/h3-12,22-23H,1-2H3

Property Name	Value
Molecular Formula	C21H18O5S1
Molecular Weight	382.09
AlogP	3.73
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	2.0
Polar Surface Area	83.83
Heavy Atoms	27.0

Property Name

Value

Molecular Formula

C21H18O5S1

Molecular Weight

382.09

AlogP

3.73

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

2.0

Polar Surface Area

83.83

Heavy Atoms

27.0

Resources	Reference
CAS NUMBER	2303-01-7
NORMAN SUSDAT
PubChem	73030
ChemSpider	2006272.0

Resources

Reference

CAS NUMBER

2303-01-7

NORMAN SUSDAT

PubChem

73030

ChemSpider

2006272.0

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

PHENOL, 4,4'-(1,1-DIOXIDO-3H-2,1-BENZOXATHIOL-3-YLIDENE)BIS[3-METHYL-

Structure

Physicochemical Descriptors

Cross References