EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID30699229

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID30699229


InChI Key	OXIGDVJVFLVGMW-UHFFFAOYSA-N
Smiles	OCC(CO)c1ccc(Nc2ccc(O)c3C(=O)c4c(O)ccc(c4C(=O)c23)[N+]([O-])=O)cc1
InChI	InChI=1S/C23H18N2O8/c26-9-12(10-27)11-1-3-13(4-2-11)24-14-5-7-16(28)20-18(14)22(30)19-15(25(32)33)6-8-17(29)21(19)23(20)31/h1-8,12,24,26-29H,9-10H2

InChI Key

OXIGDVJVFLVGMW-UHFFFAOYSA-N

Smiles

OCC(CO)c1ccc(Nc2ccc(O)c3C(=O)c4c(O)ccc(c4C(=O)c23)[N+]([O-])=O)cc1

InChI

InChI=1S/C23H18N2O8/c26-9-12(10-27)11-1-3-13(4-2-11)24-14-5-7-16(28)20-18(14)22(30)19-15(25(32)33)6-8-17(29)21(19)23(20)31/h1-8,12,24,26-29H,9-10H2

Property Name	Value
Molecular Formula	C23H18N2O8
Molecular Weight	450.11
AlogP	2.59
Hydrogen Bond Acceptor	9.0
Hydrogen Bond Donor	5.0
Number of Rotational Bond	6.0
Polar Surface Area	170.23
Heavy Atoms	33.0

Property Name

Value

Molecular Formula

C23H18N2O8

Molecular Weight

450.11

AlogP

2.59

Hydrogen Bond Acceptor

9.0

Hydrogen Bond Donor

5.0

Number of Rotational Bond

6.0

Polar Surface Area

170.23

Heavy Atoms

33.0

Resources	Reference
CAS NUMBER	114565-66-1
NORMAN SUSDAT
PubChem	53426469
ChemSpider	26556673.0

Resources

Reference

CAS NUMBER

114565-66-1

NORMAN SUSDAT

PubChem

53426469

ChemSpider

26556673.0

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...

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

Last update: Monday, 3 November 2025

1-[4-(1,3-DIHYDROXYPROPAN-2-YL)ANILINO]-4,5-DIHYDROXY-8-NITROANTHRACENE-9,10-DIONE

Structure

Physicochemical Descriptors

Cross References