EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	7QM8S855YZ
EPA CompTox	DTXSID40190898

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

7QM8S855YZ

EPA CompTox

DTXSID40190898


InChI Key	XWEYDSIYIFOLQK-UHFFFAOYSA-N
Smiles	O=C(NC1c2c(Oc3c1cccc3)cccc2)NC1c2c(Oc3c1cccc3)cccc2
InChI	InChI=1S/C27H20N2O3/c30-27(28-25-17-9-1-5-13-21(17)31-22-14-6-2-10-18(22)25)29-26-19-11-3-7-15-23(19)32-24-16-8-4-12-20(24)26/h1-16,25-26H,(H2,28,29,30)

InChI Key

XWEYDSIYIFOLQK-UHFFFAOYSA-N

Smiles

O=C(NC1c2c(Oc3c1cccc3)cccc2)NC1c2c(Oc3c1cccc3)cccc2

InChI

InChI=1S/C27H20N2O3/c30-27(28-25-17-9-1-5-13-21(17)31-22-14-6-2-10-18(22)25)29-26-19-11-3-7-15-23(19)32-24-16-8-4-12-20(24)26/h1-16,25-26H,(H2,28,29,30)

Property Name	Value
Molecular Formula	C27H20N2O3
Molecular Weight	420.15
AlogP	6.28
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	2.0
Polar Surface Area	63.08
Heavy Atoms	32.0

Property Name

Value

Molecular Formula

C27H20N2O3

Molecular Weight

420.15

AlogP

6.28

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

2.0

Polar Surface Area

63.08

Heavy Atoms

32.0

Resources	Reference
CAS NUMBER	3746-45-0
NORMAN SUSDAT
FDA SRS	7QM8S855YZ
PubChem	77349
ChemSpider	69766.0

Resources

Reference

CAS NUMBER

3746-45-0

NORMAN SUSDAT

FDA SRS

7QM8S855YZ

PubChem

77349

ChemSpider

69766.0

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

1,3-DI-9H-XANTHEN-9-YLUREA

Structure

Physicochemical Descriptors

Cross References