EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID10227463

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID10227463


InChI Key	CZJZMSRDRZJNSB-UHFFFAOYSA-N
Smiles	CC(C)Cc1cc(N)c2C(=O)c3c(c(O)c(CC(C)C)cc3N)C(=O)c2c1O
InChI	InChI=1S/C22H26N2O4/c1-9(2)5-11-7-13(23)15-17(19(11)25)22(28)18-16(21(15)27)14(24)8-12(20(18)26)6-10(3)4/h7-10,25-26H,5-6,23-24H2,1-4H3

InChI Key

CZJZMSRDRZJNSB-UHFFFAOYSA-N

Smiles

CC(C)Cc1cc(N)c2C(=O)c3c(c(O)c(CC(C)C)cc3N)C(=O)c2c1O

InChI

InChI=1S/C22H26N2O4/c1-9(2)5-11-7-13(23)15-17(19(11)25)22(28)18-16(21(15)27)14(24)8-12(20(18)26)6-10(3)4/h7-10,25-26H,5-6,23-24H2,1-4H3

Property Name	Value
Molecular Formula	C22H26N2O4
Molecular Weight	382.19
AlogP	3.43
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	4.0
Number of Rotational Bond	4.0
Polar Surface Area	126.64
Heavy Atoms	28.0

Property Name

Value

Molecular Formula

C22H26N2O4

Molecular Weight

382.19

AlogP

3.43

Hydrogen Bond Acceptor

6.0

Hydrogen Bond Donor

4.0

Number of Rotational Bond

4.0

Polar Surface Area

126.64

Heavy Atoms

28.0

Resources	Reference
CAS NUMBER	76643-49-7
NORMAN SUSDAT
PubChem	16205319
ChemSpider	14725165.0

Resources

Reference

CAS NUMBER

76643-49-7

NORMAN SUSDAT

PubChem

16205319

ChemSpider

14725165.0

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, Volume 54, Issue D1, 6 January 2026, Pages D1397–D1404, https://doi.org/10.1093/nar/gkaf1251

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

4,5-DIAMINO-1,8-DIHYDROXY-2,7-BIS(2-METHYLPROPYL)ANTHRAQUINONE

Structure

Physicochemical Descriptors

Cross References