EcoDrugPlus


Keyword(s):	Food Contact Chemicals
Molecule Category	Free-form
EPA CompTox	DTXSID40950616

Keyword(s):

Food Contact Chemicals

Molecule Category

Free-form

EPA CompTox

DTXSID40950616


InChI Key	JSTQQAMIILQEAY-UHFFFAOYSA-N
Smiles	CN1N=C(C=C1N=C(C)O)C1=CC=C(C=C1)N=C(C)O
InChI	InChI=1S/C14H16N4O2/c1-9(19)15-12-6-4-11(5-7-12)13-8-14(16-10(2)20)18(3)17-13/h4-8H,1-3H3,(H,15,19)(H,16,20)

InChI Key

JSTQQAMIILQEAY-UHFFFAOYSA-N

Smiles

CN1N=C(C=C1N=C(C)O)C1=CC=C(C=C1)N=C(C)O

InChI

InChI=1S/C14H16N4O2/c1-9(19)15-12-6-4-11(5-7-12)13-8-14(16-10(2)20)18(3)17-13/h4-8H,1-3H3,(H,15,19)(H,16,20)

Property Name	Value
Molecular Formula	C14H16N4O2
Molecular Weight	272.13
AlogP	3.3
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	3.0
Polar Surface Area	83.0
Heavy Atoms	20.0

Property Name

Value

Molecular Formula

C14H16N4O2

Molecular Weight

272.13

AlogP

3.3

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

3.0

Polar Surface Area

83.0

Heavy Atoms

20.0

Resources	Reference
CAS NUMBER	27925-07-1
NORMAN SUSDAT
PubChem	751392

Resources

Reference

CAS NUMBER

27925-07-1

NORMAN SUSDAT

PubChem

751392

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

HEXANEDIOIC ACID, POLYMER WITH 2,2-DIMETHYL-1,3-PROPANEDIOL

Structure

Physicochemical Descriptors

Cross References