EcoDrugPlus


Keyword(s):	Food Contact Chemicals
Molecule Category	Free-form
EPA CompTox	DTXSID00987423

Keyword(s):

Food Contact Chemicals

Molecule Category

Free-form

EPA CompTox

DTXSID00987423


InChI Key	MSYLJRIXVZCQHW-UHFFFAOYSA-N
Smiles	C=O.N=C1NC(=N)N=C(N1)C1=CC=CC=C1
InChI	InChI=1S/C9H9N5.CH2O/c10-8-12-7(13-9(11)14-8)6-4-2-1-3-5-6;1-2/h1-5H,(H4,10,11,12,13,14);1H2

InChI Key

MSYLJRIXVZCQHW-UHFFFAOYSA-N

Smiles

C=O.N=C1NC(=N)N=C(N1)C1=CC=CC=C1

InChI

InChI=1S/C9H9N5.CH2O/c10-8-12-7(13-9(11)14-8)6-4-2-1-3-5-6;1-2/h1-5H,(H4,10,11,12,13,14);1H2

Property Name	Value
Molecular Formula	C10H11N5O
Molecular Weight	217.1
AlogP	0.18
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	4.0
Number of Rotational Bond	1.0
Polar Surface Area	109.24
Heavy Atoms	16.0

Property Name

Value

Molecular Formula

C10H11N5O

Molecular Weight

217.1

AlogP

0.18

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

4.0

Number of Rotational Bond

1.0

Polar Surface Area

109.24

Heavy Atoms

16.0

Resources	Reference
CAS NUMBER	68002-26-6
NORMAN SUSDAT
PubChem	172081

Resources

Reference

CAS NUMBER

68002-26-6

NORMAN SUSDAT

PubChem

172081

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

FORMALDEHYDE, POLYMER WITH6-PHENYL-1,3,5-TRIAZINE-2,4-DIAMINE, BUTYLATED

Structure

Physicochemical Descriptors

Cross References