EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID1046396

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID1046396


InChI Key	MSCCTZZBYHQMQJ-AZAGJHQNSA-N
Smiles	CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@]1(C)CCc2c(O1)c(C)c(C)c(OC(=O)c1cccnc1)c2C
InChI	InChI=1S/C35H53NO3/c1-24(2)13-9-14-25(3)15-10-16-26(4)17-11-20-35(8)21-19-31-29(7)32(27(5)28(6)33(31)39-35)38-34(37)30-18-12-22-36-23-30/h12,18,22-26H,9-11,13-17,19-21H2,1-8H3/t25-,26-,35-/m1/s1

InChI Key

MSCCTZZBYHQMQJ-AZAGJHQNSA-N

Smiles

CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@]1(C)CCc2c(O1)c(C)c(C)c(OC(=O)c1cccnc1)c2C

InChI

InChI=1S/C35H53NO3/c1-24(2)13-9-14-25(3)15-10-16-26(4)17-11-20-35(8)21-19-31-29(7)32(27(5)28(6)33(31)39-35)38-34(37)30-18-12-22-36-23-30/h12,18,22-26H,9-11,13-17,19-21H2,1-8H3/t25-,26-,35-/m1/s1

Property Name	Value
Molecular Formula	C35H53N1O3
Molecular Weight	535.4
AlogP	9.75
Hydrogen Bond Acceptor	4.0
Number of Rotational Bond	14.0
Polar Surface Area	48.42
Heavy Atoms	39.0

Property Name

Value

Molecular Formula

C35H53N1O3

Molecular Weight

535.4

AlogP

9.75

Hydrogen Bond Acceptor

4.0

Number of Rotational Bond

14.0

Polar Surface Area

48.42

Heavy Atoms

39.0

Resources	Reference
CAS NUMBER	43119-47-7
NORMAN SUSDAT
PubChem	27990
ChemSpider	5299.0

Resources

Reference

CAS NUMBER

43119-47-7

NORMAN SUSDAT

PubChem

27990

ChemSpider

5299.0

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, 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, 3 November 2025

DL-ALPHA TOCOPHERYL NICOTINATE

Structure

Physicochemical Descriptors

Cross References