EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	X47GR46481
EPA CompTox	DTXSID0041141

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

X47GR46481

EPA CompTox

DTXSID0041141


InChI Key	MSHZHSPISPJWHW-PVDLLORBSA-N
Smiles	CC(=CCC1C(O1)(C)C2C(C(CCC23CO3)OC(=O)NC(=O)CCl)OC)C
InChI	InChI=1S/C19H28ClNO6/c1-11(2)5-6-13-18(3,27-13)16-15(24-4)12(7-8-19(16)10-25-19)26-17(23)21-14(22)9-20/h5,12-13,15-16H,6-10H2,1-4H3,(H,21,22,23)/t12-,13-,15-,16-,18+,19+/m1/s1

InChI Key

MSHZHSPISPJWHW-PVDLLORBSA-N

Smiles

CC(=CCC1C(O1)(C)C2C(C(CCC23CO3)OC(=O)NC(=O)CCl)OC)C

InChI

InChI=1S/C19H28ClNO6/c1-11(2)5-6-13-18(3,27-13)16-15(24-4)12(7-8-19(16)10-25-19)26-17(23)21-14(22)9-20/h5,12-13,15-16H,6-10H2,1-4H3,(H,21,22,23)/t12-,13-,15-,16-,18+,19+/m1/s1

Property Name	Value
Molecular Formula	C19H28Cl1N1O6
Molecular Weight	401.16
AlogP	3.39
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	6.0
Polar Surface Area	93.18
Heavy Atoms	27.0

Property Name

Value

Molecular Formula

C19H28Cl1N1O6

Molecular Weight

401.16

AlogP

3.39

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

6.0

Polar Surface Area

93.18

Heavy Atoms

27.0

Resources	Reference
CAS NUMBER	129298-91-5
NORMAN SUSDAT
FDA SRS	X47GR46481
PubChem	369976
ChemSpider	54787.0

Resources

Reference

CAS NUMBER

129298-91-5

NORMAN SUSDAT

FDA SRS

X47GR46481

PubChem

369976

ChemSpider

54787.0

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

O-(CHLOROACETYLCARBAMOYL)FUMAGILLOL

Structure

Physicochemical Descriptors

Cross References