EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	382086V7IB
EPA CompTox	DTXSID10143619

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

382086V7IB

EPA CompTox

DTXSID10143619


InChI Key	DMABBVCVVXMJDH-UHFFFAOYSA-N
Smiles	NC(=N)C1=CC=C(OC2=CC=C(C=C2)C(N)=N)C=C1
InChI	InChI=1S/C14H14N4O/c15-13(16)9-1-5-11(6-2-9)19-12-7-3-10(4-8-12)14(17)18/h1-8H,(H3,15,16)(H3,17,18)

InChI Key

DMABBVCVVXMJDH-UHFFFAOYSA-N

Smiles

NC(=N)C1=CC=C(OC2=CC=C(C=C2)C(N)=N)C=C1

InChI

InChI=1S/C14H14N4O/c15-13(16)9-1-5-11(6-2-9)19-12-7-3-10(4-8-12)14(17)18/h1-8H,(H3,15,16)(H3,17,18)

Property Name	Value
Molecular Formula	C14H14N4O1
Molecular Weight	254.12
AlogP	2.05
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	4.0
Number of Rotational Bond	4.0
Polar Surface Area	108.97
Heavy Atoms	19.0

Property Name

Value

Molecular Formula

C14H14N4O1

Molecular Weight

254.12

AlogP

2.05

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

4.0

Number of Rotational Bond

4.0

Polar Surface Area

108.97

Heavy Atoms

19.0

Resources	Reference
CAS NUMBER	101-62-2
NORMAN SUSDAT
FDA SRS	382086V7IB
PubChem	64948
ChemSpider	58474.0

Resources

Reference

CAS NUMBER

101-62-2

NORMAN SUSDAT

FDA SRS

382086V7IB

PubChem

64948

ChemSpider

58474.0

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...

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

PHENAMIDINE

Structure

Physicochemical Descriptors

Cross References