EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID40996751

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID40996751


InChI Key	YUITVXXZMQHAMJ-UHFFFAOYSA-N
Smiles	O=C(NC1=CC=C(NC(=O)C2=CC=C(C=C2)S(=O)(=O)N(C)C)C=3C(=O)C=4C=CC=CC4C(=O)C13)C=5C=CC=CC5
InChI	InChI=1/C30H23N3O6S/c1-33(2)40(38,39)20-14-12-19(13-15-20)30(37)32-24-17-16-23(31-29(36)18-8-4-3-5-9-18)25-26(24)28(35)22-11-7-6-10-21(22)27(25)34/h3-17H,1-2H3,(H,31,36)(H,32,37)

InChI Key

YUITVXXZMQHAMJ-UHFFFAOYSA-N

Smiles

O=C(NC1=CC=C(NC(=O)C2=CC=C(C=C2)S(=O)(=O)N(C)C)C=3C(=O)C=4C=CC=CC4C(=O)C13)C=5C=CC=CC5

InChI

InChI=1/C30H23N3O6S/c1-33(2)40(38,39)20-14-12-19(13-15-20)30(37)32-24-17-16-23(31-29(36)18-8-4-3-5-9-18)25-26(24)28(35)22-11-7-6-10-21(22)27(25)34/h3-17H,1-2H3,(H,31,36)(H,32,37)

Property Name	Value
Molecular Formula	C30H23N3O6S
Molecular Weight	553.13
AlogP	4.6
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	6.0
Polar Surface Area	133.21
Heavy Atoms	40.0

Property Name

Value

Molecular Formula

C30H23N3O6S

Molecular Weight

553.13

AlogP

4.6

Hydrogen Bond Acceptor

6.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

6.0

Polar Surface Area

133.21

Heavy Atoms

40.0

Resources	Reference
CAS NUMBER	75299-82-0
NORMAN SUSDAT
PubChem	3018580

Resources

Reference

CAS NUMBER

75299-82-0

NORMAN SUSDAT

PubChem

3018580

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

N-[4-(BENZOYLAMINO)-9,10-DIHYDRO-9,10-DIOXO-1-ANTHRYL]-4-[(DIMETHYLAMINO)SULPHONYL]BENZAMIDE

Structure

Physicochemical Descriptors

Cross References