EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	7B7O2R5Q9A
EPA CompTox	DTXSID7026283

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

7B7O2R5Q9A

EPA CompTox

DTXSID7026283


InChI Key	DCYIADGZPJOOFN-UHFFFAOYSA-N
Smiles	O=C1c2c(cccc2)C(=O)c2c1ccc1c2[nH]c2c1c1c([nH]c3c1ccc1c3C(=O)c3c(cccc3)C1=O)c1c2C(=O)c2c(cccc2)C1=O
InChI	InChI=1S/C42H18N2O6/c45-37-17-7-1-3-9-19(17)39(47)29-25(37)15-13-23-27-28-24-14-16-26-30(40(48)20-10-4-2-8-18(20)38(26)46)34(24)44-36(28)32-31(35(27)43-33(23)29)41(49)21-11-5-6-12-22(21)42(32)50/h1-16,43-44H

InChI Key

DCYIADGZPJOOFN-UHFFFAOYSA-N

Smiles

O=C1c2c(cccc2)C(=O)c2c1ccc1c2[nH]c2c1c1c([nH]c3c1ccc1c3C(=O)c3c(cccc3)C1=O)c1c2C(=O)c2c(cccc2)C1=O

InChI

InChI=1S/C42H18N2O6/c45-37-17-7-1-3-9-19(17)39(47)29-25(37)15-13-23-27-28-24-14-16-26-30(40(48)20-10-4-2-8-18(20)38(26)46)34(24)44-36(28)32-31(35(27)43-33(23)29)41(49)21-11-5-6-12-22(21)42(32)50/h1-16,43-44H

Property Name	Value
Molecular Formula	C42H18N2O6
Molecular Weight	646.12
AlogP	6.35
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	2.0
Polar Surface Area	134.0
Heavy Atoms	50.0

Property Name

Value

Molecular Formula

C42H18N2O6

Molecular Weight

646.12

AlogP

6.35

Hydrogen Bond Acceptor

6.0

Hydrogen Bond Donor

2.0

Polar Surface Area

134.0

Heavy Atoms

50.0

Resources	Reference
CAS NUMBER	2475-33-4
NORMAN SUSDAT
FDA SRS	7B7O2R5Q9A
PubChem	62448
ChemSpider	56229.0

Resources

Reference

CAS NUMBER

2475-33-4

NORMAN SUSDAT

FDA SRS

7B7O2R5Q9A

PubChem

62448

ChemSpider

56229.0

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

VAT BROWN 1

Structure

Physicochemical Descriptors

Cross References