EcoDrugPlus


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

Keyword(s):

Human Metabolites

Molecule Category

Free-form


InChI Key	FIVXEMVFNOSVDG-UHFFFAOYSA-N
Smiles	CC(C)(C)c1ccc(Nc2cc(c(N)c3C(=O)c4ccccc4C(=O)c23)S(O)(=O)=O)cc1
InChI	InChI=1S/C24H22N2O5S/c1-24(2,3)13-8-10-14(11-9-13)26-17-12-18(32(29,30)31)21(25)20-19(17)22(27)15-6-4-5-7-16(15)23(20)28/h4-12,26H,25H2,1-3H3,(H,29,30,31)

InChI Key

FIVXEMVFNOSVDG-UHFFFAOYSA-N

Smiles

CC(C)(C)c1ccc(Nc2cc(c(N)c3C(=O)c4ccccc4C(=O)c23)S(O)(=O)=O)cc1

InChI

InChI=1S/C24H22N2O5S/c1-24(2,3)13-8-10-14(11-9-13)26-17-12-18(32(29,30)31)21(25)20-19(17)22(27)15-6-4-5-7-16(15)23(20)28/h4-12,26H,25H2,1-3H3,(H,29,30,31)

Property Name	Value
Molecular Formula	C24H22N2O5S1
Molecular Weight	450.12
AlogP	4.33
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	3.0
Polar Surface Area	126.56
Heavy Atoms	32.0

Property Name

Value

Molecular Formula

C24H22N2O5S1

Molecular Weight

450.12

AlogP

4.33

Hydrogen Bond Acceptor

6.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

3.0

Polar Surface Area

126.56

Heavy Atoms

32.0

Resources	Reference
CAS NUMBER	125328-86-1
NORMAN SUSDAT
PubChem	44148031

Resources

Reference

CAS NUMBER

125328-86-1

NORMAN SUSDAT

PubChem

44148031

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

1-AMINO-4-(4-TERT-BUTYLANILINO)ANTHRAQUINONE-2-SULFONATE

Structure

Physicochemical Descriptors

Cross References