EcoDrugPlus


Synonyms	8088 C.B 8088 C.B. 8088-CB 8088CB Benfothiamine Benfotiamine Benphothiamine Benzoylthiamine monophosphate Benzoylthiamine o-monophosphate Benzoylthiaminmonophosphat Biotamin NSC-758241 S-benzoylthiamine monophosphate
Status
Molecule Category	Free-form
ATC	A11DA03
UNII	Y92OUS2H9B
EPA CompTox	DTXSID3045433

Synonyms

8088 C.B

8088 C.B.

8088-CB

8088CB

Benfothiamine

Benfotiamine

Benphothiamine

Benzoylthiamine monophosphate

Benzoylthiamine o-monophosphate

Benzoylthiaminmonophosphat

Biotamin

NSC-758241

S-benzoylthiamine monophosphate

Status

Molecule Category

Free-form

ATC

A11DA03

UNII

Y92OUS2H9B

EPA CompTox

DTXSID3045433


InChI Key	BTNNPSLJPBRMLZ-UHFFFAOYSA-N
Smiles	CC(=C(CCOP(=O)(O)O)SC(=O)c1ccccc1)N(C=O)Cc1cnc(C)nc1N
InChI	InChI=1S/C19H23N4O6PS/c1-13(23(12-24)11-16-10-21-14(2)22-18(16)20)17(8-9-29-30(26,27)28)31-19(25)15-6-4-3-5-7-15/h3-7,10,12H,8-9,11H2,1-2H3,(H2,20,21,22)(H2,26,27,28)

InChI Key

BTNNPSLJPBRMLZ-UHFFFAOYSA-N

Smiles

CC(=C(CCOP(=O)(O)O)SC(=O)c1ccccc1)N(C=O)Cc1cnc(C)nc1N

InChI

InChI=1S/C19H23N4O6PS/c1-13(23(12-24)11-16-10-21-14(2)22-18(16)20)17(8-9-29-30(26,27)28)31-19(25)15-6-4-3-5-7-15/h3-7,10,12H,8-9,11H2,1-2H3,(H2,20,21,22)(H2,26,27,28)

Property Name	Value
Molecular Formula	C19H23N4O6PS
Molecular Weight	466.46
AlogP	2.63
Hydrogen Bond Acceptor	8.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	10.0
Polar Surface Area	155.94
Molecular species	ACID
Aromatic Rings	2.0
Heavy Atoms	31.0

Property Name

Value

Molecular Formula

C19H23N4O6PS

Molecular Weight

466.46

AlogP

2.63

Hydrogen Bond Acceptor

8.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

10.0

Polar Surface Area

155.94

Molecular species

ACID

Aromatic Rings

2.0

Heavy Atoms

31.0

Resources	Reference
ChEBI	41039
ChEMBL	CHEMBL3183549
FDA SRS	Y92OUS2H9B
PubChem	2320
SureChEMBL	SCHEMBL188071

Resources

Reference

ChEBI

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

BENFOTIAMINE

Structure

Physicochemical Descriptors

Cross References