EcoDrugPlus


Synonyms	Hydroxystilbamidine
Status
Molecule Category	Free-form
UNII	39J262E49W
EPA CompTox	DTXSID3023136

Synonyms

Hydroxystilbamidine

Status

Molecule Category

Free-form

UNII

39J262E49W

EPA CompTox

DTXSID3023136


InChI Key	TUESWZZJYCLFNL-DAFODLJHSA-N
Smiles	N=C(N)c1ccc(/C=C/c2ccc(C(=N)N)cc2O)cc1
InChI	InChI=1S/C16H16N4O/c17-15(18)12-5-2-10(3-6-12)1-4-11-7-8-13(16(19)20)9-14(11)21/h1-9,21H,(H3,17,18)(H3,19,20)/b4-1+

InChI Key

TUESWZZJYCLFNL-DAFODLJHSA-N

Smiles

N=C(N)c1ccc(/C=C/c2ccc(C(=N)N)cc2O)cc1

InChI

InChI=1S/C16H16N4O/c17-15(18)12-5-2-10(3-6-12)1-4-11-7-8-13(16(19)20)9-14(11)21/h1-9,21H,(H3,17,18)(H3,19,20)/b4-1+

Property Name	Value
Molecular Formula	C16H16N4O
Molecular Weight	280.33
AlogP	2.13
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	5.0
Number of Rotational Bond	4.0
Polar Surface Area	119.97
Molecular species	BASE
Aromatic Rings	2.0
Heavy Atoms	21.0

Property Name

Value

Molecular Formula

C16H16N4O

Molecular Weight

280.33

AlogP

2.13

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

5.0

Number of Rotational Bond

4.0

Polar Surface Area

119.97

Molecular species

BASE

Aromatic Rings

2.0

Heavy Atoms

21.0

Resources	Reference
CAS NUMBER	495-99-8
ChEMBL	CHEMBL1301
DrugBank	DB14753
FDA SRS	39J262E49W
Human Metabolome Database	HMDB0240284
PubChem	3654
SureChEMBL	SCHEMBL108492
ZINC	ZINC000000001547

Resources

Reference

CAS NUMBER

ChEMBL

DrugBank

FDA SRS

Human Metabolome Database

PubChem

SureChEMBL

ZINC

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, 23^rd March 2026

HYDROXYSTILBAMIDINE

Structure

Physicochemical Descriptors

Cross References