EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	C9AO82G1R1
EPA CompTox	DTXSID40912476

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

C9AO82G1R1

EPA CompTox

DTXSID40912476


InChI Key	RCDNVVJJPSCODI-UHFFFAOYSA-N
Smiles	CC1CNC2=C(N1)C(=O)N=C(N)N2
InChI	InChI=1S/C7H11N5O/c1-3-2-9-5-4(10-3)6(13)12-7(8)11-5/h3-4,10H,2H2,1H3,(H3,8,9,11,12,13)

InChI Key

RCDNVVJJPSCODI-UHFFFAOYSA-N

Smiles

CC1CNC2=C(N1)C(=O)N=C(N)N2

InChI

InChI=1S/C7H11N5O/c1-3-2-9-5-4(10-3)6(13)12-7(8)11-5/h3-4,10H,2H2,1H3,(H3,8,9,11,12,13)

Property Name	Value
Molecular Formula	C7H11N5O1
Molecular Weight	181.1
AlogP	-0.76
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	4.0
Polar Surface Area	92.86
Heavy Atoms	13.0

Property Name

Value

Molecular Formula

C7H11N5O1

Molecular Weight

181.1

AlogP

-0.76

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

4.0

Polar Surface Area

92.86

Heavy Atoms

13.0

Resources	Reference
CAS NUMBER	942-41-6
NORMAN SUSDAT
FDA SRS	C9AO82G1R1

Resources

Reference

CAS NUMBER

942-41-6

NORMAN SUSDAT

FDA SRS

C9AO82G1R1

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-METHYLTETRAHYDROPTERIN

Structure

Physicochemical Descriptors

Cross References