EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Salt-form
UNII	08IT6P8VHY
EPA CompTox	DTXSID3046459

Keyword(s):

Human Metabolites

Molecule Category

Salt-form

UNII

08IT6P8VHY

EPA CompTox

DTXSID3046459


InChI Key	USROQQUKEBHOFF-SKKCDYJJSA-N
Smiles	Cl.NC[C@H]1CC[C@@H](CC1)C(=O)Oc1ccc(CCC(=O)O)cc1
InChI	InChI=1S/C17H23NO4/c18-11-13-1-6-14(7-2-13)17(21)22-15-8-3-12(4-9-15)5-10-16(19)20/h3-4,8-9,13-14H,1-2,5-7,10-11,18H2,(H,19,20)/t13-,14-

InChI Key

USROQQUKEBHOFF-SKKCDYJJSA-N

Smiles

Cl.NC[C@H]1CC[C@@H](CC1)C(=O)Oc1ccc(CCC(=O)O)cc1

InChI

InChI=1S/C17H23NO4/c18-11-13-1-6-14(7-2-13)17(21)22-15-8-3-12(4-9-15)5-10-16(19)20/h3-4,8-9,13-14H,1-2,5-7,10-11,18H2,(H,19,20)/t13-,14-

Property Name	Value
Molecular Formula	C17H23N1O4
Molecular Weight	305.16
AlogP	2.37
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	6.0
Polar Surface Area	89.62
Heavy Atoms	22.0

Property Name

Value

Molecular Formula

C17H23N1O4

Molecular Weight

305.16

AlogP

2.37

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

6.0

Polar Surface Area

89.62

Heavy Atoms

22.0

Resources	Reference
CAS NUMBER	27724-96-5
NORMAN SUSDAT
FDA SRS	08IT6P8VHY
ChemSpider	18546511.0

Resources

Reference

CAS NUMBER

27724-96-5

NORMAN SUSDAT

FDA SRS

08IT6P8VHY

ChemSpider

18546511.0

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, Volume 54, Issue D1, 6 January 2026, Pages D1397–D1404, https://doi.org/10.1093/nar/gkaf1251

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

Last update: Monday, 3 November 2025

CETRAXATE HYDROCHLORIDE

Structure

Physicochemical Descriptors

Cross References