EcoDrugPlus


Synonyms	Complamin Complamin ret NSC-113217 Xanthinol niacinate Xanthinol nicotinate Xantinol nicotinate
Status
Molecule Category	Mixture
UNII	8G60H12X2D
EPA CompTox	DTXSID0023743

Synonyms

Complamin

Complamin ret

NSC-113217

Xanthinol niacinate

Xanthinol nicotinate

Xantinol nicotinate

Status

Molecule Category

Mixture

UNII

8G60H12X2D

EPA CompTox

DTXSID0023743


InChI Key	GEPMAHVDJHFBJI-UHFFFAOYSA-N
Smiles	CN(CCO)CC(O)Cn1cnc2c1c(=O)n(C)c(=O)n2C.O=C(O)c1cccnc1
InChI	InChI=1S/C13H21N5O4.C6H5NO2/c1-15(4-5-19)6-9(20)7-18-8-14-11-10(18)12(21)17(3)13(22)16(11)2;8-6(9)5-2-1-3-7-4-5/h8-9,19-20H,4-7H2,1-3H3;1-4H,(H,8,9)

InChI Key

GEPMAHVDJHFBJI-UHFFFAOYSA-N

Smiles

CN(CCO)CC(O)Cn1cnc2c1c(=O)n(C)c(=O)n2C.O=C(O)c1cccnc1

InChI

InChI=1S/C13H21N5O4.C6H5NO2/c1-15(4-5-19)6-9(20)7-18-8-14-11-10(18)12(21)17(3)13(22)16(11)2;8-6(9)5-2-1-3-7-4-5/h8-9,19-20H,4-7H2,1-3H3;1-4H,(H,8,9)

Property Name	Value
Molecular Formula	C19H26N6O6
Molecular Weight	434.45
AlogP	-2.28
Hydrogen Bond Acceptor	9.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	6.0
Polar Surface Area	105.52
Molecular species	BASE
Aromatic Rings	2.0
Heavy Atoms	22.0

Property Name

Value

Molecular Formula

C19H26N6O6

Molecular Weight

434.45

AlogP

-2.28

Hydrogen Bond Acceptor

9.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

6.0

Polar Surface Area

105.52

Molecular species

BASE

Aromatic Rings

2.0

Heavy Atoms

22.0

Resources	Reference
ChEMBL	CHEMBL1560089
FDA SRS	8G60H12X2D
PubChem	9912
SureChEMBL	SCHEMBL121655

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...

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

Last update: Monday, 3 November 2025

XANTHINOL NIACINATE

Structure

Physicochemical Descriptors

Cross References