EcoDrugPlus


Keyword(s):	Natural Toxins
Molecule Category	Free-form
UNII	SV3L654T9S
EPA CompTox	DTXSID50903330

Keyword(s):

Natural Toxins

Molecule Category

Free-form

UNII

SV3L654T9S

EPA CompTox

DTXSID50903330


InChI Key	KFUCYPGCMLPUMT-UHFFFAOYSA-N
Smiles	C1=CC=C2C(=C1)C3=C(N2)C(=NC=C3)C4=CC=C(O4)CO
InChI	InChI=1S/C16H12N2O2/c19-9-10-5-6-14(20-10)16-15-12(7-8-17-16)11-3-1-2-4-13(11)18-15/h1-8,18-19H,9H2

InChI Key

KFUCYPGCMLPUMT-UHFFFAOYSA-N

Smiles

C1=CC=C2C(=C1)C3=C(N2)C(=NC=C3)C4=CC=C(O4)CO

InChI

InChI=1S/C16H12N2O2/c19-9-10-5-6-14(20-10)16-15-12(7-8-17-16)11-3-1-2-4-13(11)18-15/h1-8,18-19H,9H2

Property Name	Value
Molecular Formula	C16H12N2O2
Molecular Weight	264.09
AlogP	3.47
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	2.0
Polar Surface Area	62.05
Heavy Atoms	20.0

Property Name

Value

Molecular Formula

C16H12N2O2

Molecular Weight

264.09

AlogP

3.47

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

2.0

Polar Surface Area

62.05

Heavy Atoms

20.0

Resources	Reference
CAS NUMBER	29700-20-7
NORMAN SUSDAT
FDA SRS	SV3L654T9S
PubChem	160179
ChemSpider	140791.0

Resources

Reference

CAS NUMBER

29700-20-7

NORMAN SUSDAT

FDA SRS

SV3L654T9S

PubChem

160179

ChemSpider

140791.0

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

PERLOLYRINE

Structure

Physicochemical Descriptors

Cross References