EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	K4085589CZ
EPA CompTox	DTXSID8042216

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

K4085589CZ

EPA CompTox

DTXSID8042216


InChI Key	DNTHHIVFNQZZRD-CYYJNZCTSA-N
Smiles	OC(C1=CC2C3C(C1C2=C(/c1ccccc1)c1ccccn1)C(=O)NC3=O)(c1ccccc1)c1ccccn1
InChI	InChI=1S/C33H25N3O3/c37-31-28-22-19-23(33(39,21-13-5-2-6-14-21)25-16-8-10-18-35-25)29(30(28)32(38)36-31)27(22)26(20-11-3-1-4-12-20)24-15-7-9-17-34-24/h1-19,22,28-30,39H,(H,36,37,38)/b27-26+

InChI Key

DNTHHIVFNQZZRD-CYYJNZCTSA-N

Smiles

OC(C1=CC2C3C(C1C2=C(/c1ccccc1)c1ccccn1)C(=O)NC3=O)(c1ccccc1)c1ccccn1

InChI

InChI=1S/C33H25N3O3/c37-31-28-22-19-23(33(39,21-13-5-2-6-14-21)25-16-8-10-18-35-25)29(30(28)32(38)36-31)27(22)26(20-11-3-1-4-12-20)24-15-7-9-17-34-24/h1-19,22,28-30,39H,(H,36,37,38)/b27-26+

Property Name	Value
Molecular Formula	C33H25N3O3
Molecular Weight	511.19
AlogP	5.13
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	5.0
Polar Surface Area	95.67
Heavy Atoms	39.0

Property Name

Value

Molecular Formula

C33H25N3O3

Molecular Weight

511.19

AlogP

5.13

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

5.0

Polar Surface Area

95.67

Heavy Atoms

39.0

Resources	Reference
CAS NUMBER	991-42-4
NORMAN SUSDAT
FDA SRS	K4085589CZ
PubChem	12399560
ChemSpider	10468605.0

Resources

Reference

CAS NUMBER

991-42-4

NORMAN SUSDAT

FDA SRS

K4085589CZ

PubChem

12399560

ChemSpider

10468605.0

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

NORBORMIDE

Structure

Physicochemical Descriptors

Cross References