EcoDrugPlus


Synonyms	BEMT Bemotrizinol FAT 70'884 FAT-70884 NSC-759870 Tinosorb s
Status
Molecule Category	Free-form
UNII	PWZ1720CBH
EPA CompTox	DTXSID40896984

Synonyms

BEMT

Bemotrizinol

FAT 70'884

FAT-70884

NSC-759870

Tinosorb s

Status

Molecule Category

Free-form

UNII

PWZ1720CBH

EPA CompTox

DTXSID40896984


InChI Key	XVAMCHGMPYWHNL-UHFFFAOYSA-N
Smiles	CCCCC(CC)COc1ccc(-c2nc(-c3ccc(OC)cc3)nc(-c3ccc(OCC(CC)CCCC)cc3O)n2)c(O)c1
InChI	InChI=1S/C38H49N3O5/c1-6-10-12-26(8-3)24-45-30-18-20-32(34(42)22-30)37-39-36(28-14-16-29(44-5)17-15-28)40-38(41-37)33-21-19-31(23-35(33)43)46-25-27(9-4)13-11-7-2/h14-23,26-27,42-43H,6-13,24-25H2,1-5H3

InChI Key

XVAMCHGMPYWHNL-UHFFFAOYSA-N

Smiles

CCCCC(CC)COc1ccc(-c2nc(-c3ccc(OC)cc3)nc(-c3ccc(OCC(CC)CCCC)cc3O)n2)c(O)c1

InChI

InChI=1S/C38H49N3O5/c1-6-10-12-26(8-3)24-45-30-18-20-32(34(42)22-30)37-39-36(28-14-16-29(44-5)17-15-28)40-38(41-37)33-21-19-31(23-35(33)43)46-25-27(9-4)13-11-7-2/h14-23,26-27,42-43H,6-13,24-25H2,1-5H3

Property Name	Value
Molecular Formula	C38H49N3O5
Molecular Weight	627.83
AlogP	9.48
Hydrogen Bond Acceptor	8.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	18.0
Polar Surface Area	106.82
Molecular species	ACID
Aromatic Rings	4.0
Heavy Atoms	46.0

Property Name

Value

Molecular Formula

C38H49N3O5

Molecular Weight

627.83

AlogP

9.48

Hydrogen Bond Acceptor

8.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

18.0

Polar Surface Area

106.82

Molecular species

ACID

Aromatic Rings

4.0

Heavy Atoms

46.0

Resources	Reference
ChEBI	135857
ChEMBL	CHEMBL2104956
DrugBank	DB11206
DrugCentral	3014
FDA SRS	PWZ1720CBH
PubChem	135487856
SureChEMBL	SCHEMBL77320

Resources

Reference

ChEBI

ChEMBL

DrugBank

DrugCentral

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

BEMOTRIZINOL

Structure

Physicochemical Descriptors

Cross References