EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	F211C9MSGY
EPA CompTox	DTXSID6046892

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

F211C9MSGY

EPA CompTox

DTXSID6046892


InChI Key	MJNIWUJSIGSWKK-BBANNHEPSA-N
Smiles	CCCC(=O)OC[C@@H](OC(=O)CCC)[C@@H](OC(=O)CCC)[C@H](Cn1c2c(cc(C)c(C)c2)nc2c(=O)[nH]c(=O)nc12)OC(=O)CCC
InChI	InChI=1S/C33H44N4O10/c1-7-11-25(38)44-18-24(46-27(40)13-9-3)30(47-28(41)14-10-4)23(45-26(39)12-8-2)17-37-22-16-20(6)19(5)15-21(22)34-29-31(37)35-33(43)36-32(29)42/h15-16,23-24,30H,7-14,17-18H2,1-6H3,(H,36,42,43)/t23-,24+,30-/m0/s1

InChI Key

MJNIWUJSIGSWKK-BBANNHEPSA-N

Smiles

CCCC(=O)OC[C@@H](OC(=O)CCC)[C@@H](OC(=O)CCC)[C@H](Cn1c2c(cc(C)c(C)c2)nc2c(=O)[nH]c(=O)nc12)OC(=O)CCC

InChI

InChI=1S/C33H44N4O10/c1-7-11-25(38)44-18-24(46-27(40)13-9-3)30(47-28(41)14-10-4)23(45-26(39)12-8-2)17-37-22-16-20(6)19(5)15-21(22)34-29-31(37)35-33(43)36-32(29)42/h15-16,23-24,30H,7-14,17-18H2,1-6H3,(H,36,42,43)/t23-,24+,30-/m0/s1

Property Name	Value
Molecular Formula	C33H44N4O10
Molecular Weight	656.31
AlogP	4.09
Hydrogen Bond Acceptor	14.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	17.0
Polar Surface Area	186.1
Heavy Atoms	47.0

Property Name

Value

Molecular Formula

C33H44N4O10

Molecular Weight

656.31

AlogP

4.09

Hydrogen Bond Acceptor

14.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

17.0

Polar Surface Area

186.1

Heavy Atoms

47.0

Resources	Reference
CAS NUMBER	752-56-7
NORMAN SUSDAT
FDA SRS	F211C9MSGY
PubChem	92140
ChemSpider	4889.0

Resources

Reference

CAS NUMBER

752-56-7

NORMAN SUSDAT

FDA SRS

F211C9MSGY

PubChem

92140

ChemSpider

4889.0

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...

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Last update: Monday, 3 November 2025

RIBOFLAVIN TETRABUTYRATE

Structure

Physicochemical Descriptors

Cross References