EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	FV919079LU
EPA CompTox	DTXSID0048842

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

FV919079LU

EPA CompTox

DTXSID0048842


InChI Key	PTXGHCGBYMQQIG-UHFFFAOYSA-N
Smiles	CCCN(CCC)C(=O)C(CCC(=O)OCCCN1CCN(CCOC(=O)Cc2c(C)n(C(=O)c3ccc(Cl)cc3)c3ccc(OC)cc23)CC1)NC(=O)c1ccccc1
InChI	InChI=1S/C46H58ClN5O8/c1-5-21-51(22-6-2)46(57)40(48-44(55)34-11-8-7-9-12-34)18-20-42(53)59-29-10-23-49-24-26-50(27-25-49)28-30-60-43(54)32-38-33(3)52(41-19-17-37(58-4)31-39(38)41)45(56)35-13-15-36(47)16-14-35/h7-9,11-17,19,31,40H,5-6,10,18,20-30,32H2,1-4H3,(H,48,55)

InChI Key

PTXGHCGBYMQQIG-UHFFFAOYSA-N

Smiles

CCCN(CCC)C(=O)C(CCC(=O)OCCCN1CCN(CCOC(=O)Cc2c(C)n(C(=O)c3ccc(Cl)cc3)c3ccc(OC)cc23)CC1)NC(=O)c1ccccc1

InChI

InChI=1S/C46H58ClN5O8/c1-5-21-51(22-6-2)46(57)40(48-44(55)34-11-8-7-9-12-34)18-20-42(53)59-29-10-23-49-24-26-50(27-25-49)28-30-60-43(54)32-38-33(3)52(41-19-17-37(58-4)31-39(38)41)45(56)35-13-15-36(47)16-14-35/h7-9,11-17,19,31,40H,5-6,10,18,20-30,32H2,1-4H3,(H,48,55)

Property Name	Value
Molecular Formula	C46H58Cl1N5O8
Molecular Weight	843.4
AlogP	6.74
Hydrogen Bond Acceptor	11.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	21.0
Polar Surface Area	143.21
Heavy Atoms	60.0

Property Name

Value

Molecular Formula

C46H58Cl1N5O8

Molecular Weight

843.4

AlogP

6.74

Hydrogen Bond Acceptor

11.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

21.0

Polar Surface Area

143.21

Heavy Atoms

60.0

Resources	Reference
CAS NUMBER	57132-53-3
NORMAN SUSDAT
FDA SRS	FV919079LU
PubChem	4921
ChemSpider	4752.0

Resources

Reference

CAS NUMBER

57132-53-3

NORMAN SUSDAT

FDA SRS

FV919079LU

PubChem

4921

ChemSpider

4752.0

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...

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

Last update: Monday, 3 November 2025

PROGLUMETACIN

Structure

Physicochemical Descriptors

Cross References