EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID4067802

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID4067802


InChI Key	DEEPEOMBESAOEX-UHFFFAOYSA-N
Smiles	O=C1NC(=O)C2=C3C1=CC=C1C4=C5C(=CC=C6C(=O)OC(=O)C(C=C4)=C56)C(C=C2)=C31
InChI	InChI=1S/C24H9NO5/c26-21-13-5-1-9-11-3-7-15-20-16(24(29)30-23(15)28)8-4-12(18(11)20)10-2-6-14(22(27)25-21)19(13)17(9)10/h1-8H,(H,25,26,27)

InChI Key

DEEPEOMBESAOEX-UHFFFAOYSA-N

Smiles

O=C1NC(=O)C2=C3C1=CC=C1C4=C5C(=CC=C6C(=O)OC(=O)C(C=C4)=C56)C(C=C2)=C31

InChI

InChI=1S/C24H9NO5/c26-21-13-5-1-9-11-3-7-15-20-16(24(29)30-23(15)28)8-4-12(18(11)20)10-2-6-14(22(27)25-21)19(13)17(9)10/h1-8H,(H,25,26,27)

Property Name	Value
Molecular Formula	C24H9N1O5
Molecular Weight	391.05
AlogP	4.51
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	1.0
Polar Surface Area	93.03
Heavy Atoms	30.0

Property Name

Value

Molecular Formula

C24H9N1O5

Molecular Weight

391.05

AlogP

4.51

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

1.0

Polar Surface Area

93.03

Heavy Atoms

30.0

Resources	Reference
CAS NUMBER	33955-42-9
NORMAN SUSDAT
PubChem	118580
ChemSpider	105981.0

Resources

Reference

CAS NUMBER

33955-42-9

NORMAN SUSDAT

PubChem

118580

ChemSpider

105981.0

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...

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Last update: Monday, 3 November 2025

1H-2-BENZOPYRANO[6',5',4':10,5,6]ANTHRA[2,1,9-DEF]ISOQUINOLINE-1,3,8,10(9H)-TETRONE

Structure

Physicochemical Descriptors

Cross References