EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	VQR91IRU2R
EPA CompTox	DTXSID90187950

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

VQR91IRU2R

EPA CompTox

DTXSID90187950


InChI Key	MKLQPIYLZMLAER-UHFFFAOYSA-N
Smiles	c1ccc(cc1)c1ncncc1
InChI	InChI=1S/C10H8N2/c1-2-4-9(5-3-1)10-6-7-11-8-12-10/h1-8H

InChI Key

MKLQPIYLZMLAER-UHFFFAOYSA-N

Smiles

c1ccc(cc1)c1ncncc1

InChI

InChI=1S/C10H8N2/c1-2-4-9(5-3-1)10-6-7-11-8-12-10/h1-8H

Property Name	Value
Molecular Formula	C10H8N2
Molecular Weight	156.07
AlogP	2.14
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	1.0
Polar Surface Area	25.78
Heavy Atoms	12.0

Property Name

Value

Molecular Formula

C10H8N2

Molecular Weight

156.07

AlogP

2.14

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

1.0

Polar Surface Area

25.78

Heavy Atoms

12.0

Resources	Reference
CAS NUMBER	3438-48-0
NORMAN SUSDAT
FDA SRS	VQR91IRU2R
PubChem	18923
ChemSpider	17868.0

Resources

Reference

CAS NUMBER

3438-48-0

NORMAN SUSDAT

FDA SRS

VQR91IRU2R

PubChem

18923

ChemSpider

17868.0

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...

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Last update: Monday, 3 November 2025

PYRIMIDINE, 4-PHENYL-

Structure

Physicochemical Descriptors

Cross References