EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID10982641

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID10982641


InChI Key	YCUWKANYCKONNX-UHFFFAOYSA-N
Smiles	O=C1C=2C=CC=CC2C(=O)C3=C(N)C(=CC(NC4=CC=C(C=C4)CNC)=C13)S(=O)(=O)O
InChI	InChI=1/C22H19N3O5S/c1-24-11-12-6-8-13(9-7-12)25-16-10-17(31(28,29)30)20(23)19-18(16)21(26)14-4-2-3-5-15(14)22(19)27/h2-10,24-25H,11,23H2,1H3,(H,28,29,30)

InChI Key

YCUWKANYCKONNX-UHFFFAOYSA-N

Smiles

O=C1C=2C=CC=CC2C(=O)C3=C(N)C(=CC(NC4=CC=C(C=C4)CNC)=C13)S(=O)(=O)O

InChI

InChI=1/C22H19N3O5S/c1-24-11-12-6-8-13(9-7-12)25-16-10-17(31(28,29)30)20(23)19-18(16)21(26)14-4-2-3-5-15(14)22(19)27/h2-10,24-25H,11,23H2,1H3,(H,28,29,30)

Property Name	Value
Molecular Formula	C22H19N3O5S
Molecular Weight	437.1
AlogP	2.75
Hydrogen Bond Acceptor	7.0
Hydrogen Bond Donor	4.0
Number of Rotational Bond	5.0
Polar Surface Area	138.59
Heavy Atoms	31.0

Property Name

Value

Molecular Formula

C22H19N3O5S

Molecular Weight

437.1

AlogP

2.75

Hydrogen Bond Acceptor

7.0

Hydrogen Bond Donor

4.0

Number of Rotational Bond

5.0

Polar Surface Area

138.59

Heavy Atoms

31.0

Resources	Reference
CAS NUMBER	64135-01-9
NORMAN SUSDAT
PubChem	106054

Resources

Reference

CAS NUMBER

64135-01-9

NORMAN SUSDAT

PubChem

106054

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-AMINO-9,10-DIHYDRO-4-[[4-[(METHYLAMINO)METHYL]PHENYL]AMINO]-9,10-DIOXOANTHRACENE-2-SULPHONIC ACID

Structure

Physicochemical Descriptors

Cross References