EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID40170276

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID40170276


InChI Key	PUHVZLBTWPOIFZ-UHFFFAOYSA-N
Smiles	Nc1c2C(=O)c3c(c(O)ccc3O)C(=O)c2c(N)c(Sc2ccccc2)c1
InChI	InChI=1S/C20H14N2O4S/c21-10-8-13(27-9-4-2-1-3-5-9)18(22)17-14(10)19(25)15-11(23)6-7-12(24)16(15)20(17)26/h1-8,23-24H,21-22H2

InChI Key

PUHVZLBTWPOIFZ-UHFFFAOYSA-N

Smiles

Nc1c2C(=O)c3c(c(O)ccc3O)C(=O)c2c(N)c(Sc2ccccc2)c1

InChI

InChI=1S/C20H14N2O4S/c21-10-8-13(27-9-4-2-1-3-5-9)18(22)17-14(10)19(25)15-11(23)6-7-12(24)16(15)20(17)26/h1-8,23-24H,21-22H2

Property Name	Value
Molecular Formula	C20H14N2O4S1
Molecular Weight	378.07
AlogP	3.19
Hydrogen Bond Acceptor	7.0
Hydrogen Bond Donor	4.0
Number of Rotational Bond	2.0
Polar Surface Area	126.64
Heavy Atoms	27.0

Property Name

Value

Molecular Formula

C20H14N2O4S1

Molecular Weight

378.07

AlogP

3.19

Hydrogen Bond Acceptor

7.0

Hydrogen Bond Donor

4.0

Number of Rotational Bond

2.0

Polar Surface Area

126.64

Heavy Atoms

27.0

Resources	Reference
CAS NUMBER	17727-74-1
NORMAN SUSDAT
PubChem	87271
ChemSpider	78727.0

Resources

Reference

CAS NUMBER

17727-74-1

NORMAN SUSDAT

PubChem

87271

ChemSpider

78727.0

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

1,4-DIAMINO-5,8-DIHYDROXY-2-(PHENYLTHIO)ANTHRAQUINONE

Structure

Physicochemical Descriptors

Cross References