EcoDrugPlus


Keyword(s):	Natural Toxins
Molecule Category	Free-form
EPA CompTox	DTXSID00967487

Keyword(s):

Natural Toxins

Molecule Category

Free-form

EPA CompTox

DTXSID00967487


InChI Key	PCYQRXYBKKZUSR-VHSXEESVSA-N
Smiles	C1[C@H]2CN(C[C@@H]1C3=CC=CC(=O)N3C2)C=O
InChI	InChI=1S/C12H14N2O2/c15-8-13-5-9-4-10(7-13)11-2-1-3-12(16)14(11)6-9/h1-3,8-10H,4-7H2/t9-,10+/m0/s1

InChI Key

PCYQRXYBKKZUSR-VHSXEESVSA-N

Smiles

C1[C@H]2CN(C[C@@H]1C3=CC=CC(=O)N3C2)C=O

InChI

InChI=1S/C12H14N2O2/c15-8-13-5-9-4-10(7-13)11-2-1-3-12(16)14(11)6-9/h1-3,8-10H,4-7H2/t9-,10+/m0/s1

Property Name	Value
Molecular Formula	C12H14N2O2
Molecular Weight	218.11
AlogP	0.42
Hydrogen Bond Acceptor	3.0
Number of Rotational Bond	1.0
Polar Surface Area	42.31
Heavy Atoms	16.0

Property Name

Value

Molecular Formula

C12H14N2O2

Molecular Weight

218.11

AlogP

0.42

Hydrogen Bond Acceptor

3.0

Number of Rotational Bond

1.0

Polar Surface Area

42.31

Heavy Atoms

16.0

Resources	Reference
CAS NUMBER	53007-06-0
NORMAN SUSDAT
PubChem	179619
ChemSpider	156343.0

Resources

Reference

CAS NUMBER

53007-06-0

NORMAN SUSDAT

PubChem

179619

ChemSpider

156343.0

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

8-OXO-1,5,6,8-TETRAHYDRO-2H-1,5-METHANOPYRIDO[1,2-A][1,5]DIAZOCINE-3(4H)-CARBALDEHYDE (N-FORMYLCYTISINE)

Structure

Physicochemical Descriptors

Cross References