EcoDrugPlus


Synonyms	Cotinine fumarate
Status
Molecule Category	Mixture
UNII	6ZAF060BHS

Synonyms

Cotinine fumarate

Status

Molecule Category

Mixture

UNII

6ZAF060BHS


InChI Key	NXHGVNVRWLOZDF-SZYUIZJOSA-N
Smiles	CN1C(=O)CC[C@H]1c1cccnc1.CN1C(=O)CC[C@H]1c1cccnc1.O=C(O)/C=C/C(=O)O
InChI	InChI=1S/2C10H12N2O.C4H4O4/c21-12-9(4-5-10(12)13)8-3-2-6-11-7-8;5-3(6)1-2-4(7)8/h22-3,6-7,9H,4-5H2,1H3;1-2H,(H,5,6)(H,7,8)/b;;2-1+/t2*9-;/m00./s1

InChI Key

NXHGVNVRWLOZDF-SZYUIZJOSA-N

Smiles

CN1C(=O)CC[C@H]1c1cccnc1.CN1C(=O)CC[C@H]1c1cccnc1.O=C(O)/C=C/C(=O)O

InChI

InChI=1S/2C10H12N2O.C4H4O4/c2*1-12-9(4-5-10(12)13)8-3-2-6-11-7-8;5-3(6)1-2-4(7)8/h2*2-3,6-7,9H,4-5H2,1H3;1-2H,(H,5,6)(H,7,8)/b;;2-1+/t2*9-;/m00./s1

Property Name	Value
Molecular Formula	C24H28N4O6
Molecular Weight	468.51
AlogP	1.37
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	1.0
Polar Surface Area	33.2
Molecular species	NEUTRAL
Aromatic Rings	1.0
Heavy Atoms	13.0

Property Name

Value

Molecular Formula

C24H28N4O6

Molecular Weight

468.51

AlogP

1.37

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

1.0

Polar Surface Area

33.2

Molecular species

NEUTRAL

Aromatic Rings

1.0

Heavy Atoms

13.0

Resources	Reference
ChEMBL	CHEMBL3989573
FDA SRS	6ZAF060BHS
PubChem	20055460
SureChEMBL	SCHEMBL122012

Resources

Reference

ChEMBL

FDA SRS

PubChem

SureChEMBL

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

COTININE FUMARATE

Structure

Physicochemical Descriptors

Cross References