EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	HWM9QPR76R
EPA CompTox	DTXSID10183979

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

HWM9QPR76R

EPA CompTox

DTXSID10183979


InChI Key	PVRBGBGMDLPYKG-UHFFFAOYSA-N
Smiles	C(c1ccccc1)c1ncnc2c1[nH]cn2
InChI	InChI=1S/C12H10N4/c1-2-4-9(5-3-1)6-10-11-12(15-7-13-10)16-8-14-11/h1-5,7-8H,6H2,(H,13,14,15,16)

InChI Key

PVRBGBGMDLPYKG-UHFFFAOYSA-N

Smiles

C(c1ccccc1)c1ncnc2c1[nH]cn2

InChI

InChI=1S/C12H10N4/c1-2-4-9(5-3-1)6-10-11-12(15-7-13-10)16-8-14-11/h1-5,7-8H,6H2,(H,13,14,15,16)

Property Name	Value
Molecular Formula	C12H10N4
Molecular Weight	210.09
AlogP	1.94
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	2.0
Polar Surface Area	54.46
Heavy Atoms	16.0

Property Name

Value

Molecular Formula

C12H10N4

Molecular Weight

210.09

AlogP

1.94

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

2.0

Polar Surface Area

54.46

Heavy Atoms

16.0

Resources	Reference
CAS NUMBER	29866-18-0
NORMAN SUSDAT
FDA SRS	HWM9QPR76R
PubChem	5484388
ChemSpider	380174.0

Resources

Reference

CAS NUMBER

29866-18-0

NORMAN SUSDAT

FDA SRS

HWM9QPR76R

PubChem

5484388

ChemSpider

380174.0

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, 3 November 2025

6-BENZYL-1H-PURINE

Structure

Physicochemical Descriptors

Cross References