EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID0068074

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID0068074


InChI Key	LWDAHFWGDVZCEZ-UHFFFAOYSA-N
Smiles	NC1=CC2=C(C=C1)C1=C3C(=CC=CC3=C(C=C1)C1=CC=C3C4=CC=C(N)C=C4C(=O)C4=C3C1=CC=C4)C2=O
InChI	InChI=1S/C34H20N2O2/c35-17-7-9-21-25-13-11-19(23-3-1-5-27(31(23)25)33(37)29(21)15-17)20-12-14-26-22-10-8-18(36)16-30(22)34(38)28-6-2-4-24(20)32(26)28/h1-16H,35-36H2

InChI Key

LWDAHFWGDVZCEZ-UHFFFAOYSA-N

Smiles

NC1=CC2=C(C=C1)C1=C3C(=CC=CC3=C(C=C1)C1=CC=C3C4=CC=C(N)C=C4C(=O)C4=C3C1=CC=C4)C2=O

InChI

InChI=1S/C34H20N2O2/c35-17-7-9-21-25-13-11-19(23-3-1-5-27(31(23)25)33(37)29(21)15-17)20-12-14-26-22-10-8-18(36)16-30(22)34(38)28-6-2-4-24(20)32(26)28/h1-16H,35-36H2

Property Name	Value
Molecular Formula	C34H20N2O2
Molecular Weight	488.15
AlogP	7.25
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	1.0
Polar Surface Area	86.18
Heavy Atoms	38.0

Property Name

Value

Molecular Formula

C34H20N2O2

Molecular Weight

488.15

AlogP

7.25

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

1.0

Polar Surface Area

86.18

Heavy Atoms

38.0

Resources	Reference
CAS NUMBER	38157-01-6
NORMAN SUSDAT
PubChem	5748624
ChemSpider	4678051.0

Resources

Reference

CAS NUMBER

38157-01-6

NORMAN SUSDAT

PubChem

5748624

ChemSpider

4678051.0

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, 23^rd March 2026

[3,3'-BI-7H-BENZ[DE]ANTHRACENE]-7,7'-DIONE, 9,9'-DIAMINO-

Structure

Physicochemical Descriptors

Cross References