EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	IV7H45AM5B
EPA CompTox	DTXSID40880065

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

IV7H45AM5B

EPA CompTox

DTXSID40880065


InChI Key	KOZFSFOOLUUIGY-SOLYNIJKSA-N
Smiles	C[C@@]12[C@](C[C@@H](O1)n3c4ccccc4c5c3c6n2c7ccccc7c6c8c5C(=O)NC8)(C(=O)OC)O
InChI	InChI=1S/C27H21N3O5/c1-26-27(33,25(32)34-2)11-18(35-26)29-16-9-5-3-7-13(16)20-21-15(12-28-24(21)31)19-14-8-4-6-10-17(14)30(26)23(19)22(20)29/h3-10,18,33H,11-12H2,1-2H3,(H,28,31)/t18-,26+,27+/m1/s1

InChI Key

KOZFSFOOLUUIGY-SOLYNIJKSA-N

Smiles

C[C@@]12[C@](C[C@@H](O1)n3c4ccccc4c5c3c6n2c7ccccc7c6c8c5C(=O)NC8)(C(=O)OC)O

InChI

InChI=1S/C27H21N3O5/c1-26-27(33,25(32)34-2)11-18(35-26)29-16-9-5-3-7-13(16)20-21-15(12-28-24(21)31)19-14-8-4-6-10-17(14)30(26)23(19)22(20)29/h3-10,18,33H,11-12H2,1-2H3,(H,28,31)/t18-,26+,27+/m1/s1

Property Name	Value
Molecular Formula	C27H21N3O5
Molecular Weight	467.15
AlogP	4.23
Hydrogen Bond Acceptor	7.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	1.0
Polar Surface Area	98.21
Heavy Atoms	35.0

Property Name

Value

Molecular Formula

C27H21N3O5

Molecular Weight

467.15

AlogP

4.23

Hydrogen Bond Acceptor

7.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

1.0

Polar Surface Area

98.21

Heavy Atoms

35.0

Resources	Reference
CAS NUMBER	99533-80-9
NORMAN SUSDAT
FDA SRS	IV7H45AM5B
PubChem	3035817
ChemSpider	2299962.0

Resources

Reference

CAS NUMBER

99533-80-9

NORMAN SUSDAT

FDA SRS

IV7H45AM5B

PubChem

3035817

ChemSpider

2299962.0

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

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Structure

Physicochemical Descriptors

Cross References