EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	I478TU90OL
EPA CompTox	DTXSID20227237

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

I478TU90OL

EPA CompTox

DTXSID20227237


InChI Key	BCAONPSJOUWZBK-UHFFFAOYSA-N
Smiles	OC(=O)c1c(Sc2c3C(=O)c4cccc(Sc5c(cccc5)C(=O)O)c4C(=O)c3ccc2)cccc1
InChI	InChI=1S/C28H16O6S2/c29-25-18-10-6-14-22(36-20-12-4-2-8-16(20)28(33)34)24(18)26(30)17-9-5-13-21(23(17)25)35-19-11-3-1-7-15(19)27(31)32/h1-14H,(H,31,32)(H,33,34)

InChI Key

BCAONPSJOUWZBK-UHFFFAOYSA-N

Smiles

OC(=O)c1c(Sc2c3C(=O)c4cccc(Sc5c(cccc5)C(=O)O)c4C(=O)c3ccc2)cccc1

InChI

InChI=1S/C28H16O6S2/c29-25-18-10-6-14-22(36-20-12-4-2-8-16(20)28(33)34)24(18)26(30)17-9-5-13-21(23(17)25)35-19-11-3-1-7-15(19)27(31)32/h1-14H,(H,31,32)(H,33,34)

Property Name	Value
Molecular Formula	C28H16O6S2
Molecular Weight	512.04
AlogP	6.16
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	6.0
Polar Surface Area	108.74
Heavy Atoms	36.0

Property Name

Value

Molecular Formula

C28H16O6S2

Molecular Weight

512.04

AlogP

6.16

Hydrogen Bond Acceptor

6.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

6.0

Polar Surface Area

108.74

Heavy Atoms

36.0

Resources	Reference
CAS NUMBER	76404-13-2
NORMAN SUSDAT
FDA SRS	I478TU90OL
PubChem	3086058
ChemSpider	2342770.0

Resources

Reference

CAS NUMBER

76404-13-2

NORMAN SUSDAT

FDA SRS

I478TU90OL

PubChem

3086058

ChemSpider

2342770.0

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

1,5-BIS(O-CARBOXYPHENYLTHIO)ANTHRAQUINONE

Structure

Physicochemical Descriptors

Cross References