EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	V3X88XRG4J
EPA CompTox	DTXSID70168166

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

V3X88XRG4J

EPA CompTox

DTXSID70168166


InChI Key	GPKKHRIXFZCDJC-UHFFFAOYSA-N
Smiles	COc1ccc(Sc2c3C(=O)c4c(cccc4)C(=O)c3c(O)cc2)cc1
InChI	InChI=1S/C21H14O4S/c1-25-12-6-8-13(9-7-12)26-17-11-10-16(22)18-19(17)21(24)15-5-3-2-4-14(15)20(18)23/h2-11,22H,1H3

InChI Key

GPKKHRIXFZCDJC-UHFFFAOYSA-N

Smiles

COc1ccc(Sc2c3C(=O)c4c(cccc4)C(=O)c3c(O)cc2)cc1

InChI

InChI=1S/C21H14O4S/c1-25-12-6-8-13(9-7-12)26-17-11-10-16(22)18-19(17)21(24)15-5-3-2-4-14(15)20(18)23/h2-11,22H,1H3

Property Name	Value
Molecular Formula	C21H14O4S1
Molecular Weight	362.06
AlogP	4.33
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	3.0
Polar Surface Area	63.6
Heavy Atoms	26.0

Property Name

Value

Molecular Formula

C21H14O4S1

Molecular Weight

362.06

AlogP

4.33

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

3.0

Polar Surface Area

63.6

Heavy Atoms

26.0

Resources	Reference
CAS NUMBER	16673-01-1
NORMAN SUSDAT
FDA SRS	V3X88XRG4J
PubChem	85541
ChemSpider	77148.0

Resources

Reference

CAS NUMBER

16673-01-1

NORMAN SUSDAT

FDA SRS

V3X88XRG4J

PubChem

85541

ChemSpider

77148.0

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

1-HYDROXY-4-((4-METHOXYPHENYL)THIO)ANTHRAQUINONE

Structure

Physicochemical Descriptors

Cross References