EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	5S94MC2FRG
EPA CompTox	DTXSID20869010

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

5S94MC2FRG

EPA CompTox

DTXSID20869010


InChI Key	KHAUBYTYGDOYRU-IRXASZMISA-N
Smiles	CCCC[C@@H]1CC(=O)[C@]2([C@@H](O1)O[C@@H]3[C@H]([C@@H]([C@@H]([C@@H]([C@H]3O2)NC)O)NC)O)O
InChI	InChI=1S/C17H30N2O7/c1-4-5-6-8-7-9(20)17(23)16(24-8)25-15-13(22)10(18-2)12(21)11(19-3)14(15)26-17/h8,10-16,18-19,21-23H,4-7H2,1-3H3/t8-,10-,11+,12+,13+,14-,15-,16+,17+/m1/s1

InChI Key

KHAUBYTYGDOYRU-IRXASZMISA-N

Smiles

CCCC[C@@H]1CC(=O)[C@]2([C@@H](O1)O[C@@H]3[C@H]([C@@H]([C@@H]([C@@H]([C@H]3O2)NC)O)NC)O)O

InChI

InChI=1S/C17H30N2O7/c1-4-5-6-8-7-9(20)17(23)16(24-8)25-15-13(22)10(18-2)12(21)11(19-3)14(15)26-17/h8,10-16,18-19,21-23H,4-7H2,1-3H3/t8-,10-,11+,12+,13+,14-,15-,16+,17+/m1/s1

Property Name	Value
Molecular Formula	C17H30N2O7
Molecular Weight	374.21
AlogP	-1.76
Hydrogen Bond Acceptor	9.0
Hydrogen Bond Donor	5.0
Number of Rotational Bond	5.0
Polar Surface Area	129.51
Heavy Atoms	26.0

Property Name

Value

Molecular Formula

C17H30N2O7

Molecular Weight

374.21

AlogP

-1.76

Hydrogen Bond Acceptor

9.0

Hydrogen Bond Donor

5.0

Number of Rotational Bond

5.0

Polar Surface Area

129.51

Heavy Atoms

26.0

Resources	Reference
CAS NUMBER	88851-61-0
NORMAN SUSDAT
FDA SRS	5S94MC2FRG
PubChem	55886
ChemSpider	50466.0

Resources

Reference

CAS NUMBER

88851-61-0

NORMAN SUSDAT

FDA SRS

5S94MC2FRG

PubChem

55886

ChemSpider

50466.0

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

TROSPECTOMYCIN

Structure

Physicochemical Descriptors

Cross References