EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	J92A81Y99T
EPA CompTox	DTXSID20914817

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

J92A81Y99T

EPA CompTox

DTXSID20914817


InChI Key	VVFDMWZLBPUKTD-ZKRNHDOASA-N
Smiles	CC(OC(=O)C1=C(CS[C@H]2N1C(=O)[C@H]2NC(=O)Cc3csc(n3)N)CSc4nnnn4CCN(C)C)OC(=O)OC5CCCCC5
InChI	InChI=1S/C27H37N9O7S3/c1-15(42-27(40)43-18-7-5-4-6-8-18)41-24(39)21-16(13-46-26-31-32-33-35(26)10-9-34(2)3)12-44-23-20(22(38)36(21)23)30-19(37)11-17-14-45-25(28)29-17/h14-15,18,20,23H,4-13H2,1-3H3,(H2,28,29)(H,30,37)/t15?,20-,23-/m1/s1

InChI Key

VVFDMWZLBPUKTD-ZKRNHDOASA-N

Smiles

CC(OC(=O)C1=C(CS[C@H]2N1C(=O)[C@H]2NC(=O)Cc3csc(n3)N)CSc4nnnn4CCN(C)C)OC(=O)OC5CCCCC5

InChI

InChI=1S/C27H37N9O7S3/c1-15(42-27(40)43-18-7-5-4-6-8-18)41-24(39)21-16(13-46-26-31-32-33-35(26)10-9-34(2)3)12-44-23-20(22(38)36(21)23)30-19(37)11-17-14-45-25(28)29-17/h14-15,18,20,23H,4-13H2,1-3H3,(H2,28,29)(H,30,37)/t15?,20-,23-/m1/s1

Property Name	Value
Molecular Formula	C27H37N9O7S3
Molecular Weight	695.2
AlogP	2.31
Hydrogen Bond Acceptor	16.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	13.0
Polar Surface Area	201.21
Heavy Atoms	46.0

Property Name

Value

Molecular Formula

C27H37N9O7S3

Molecular Weight

695.2

AlogP

2.31

Hydrogen Bond Acceptor

16.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

13.0

Polar Surface Area

201.21

Heavy Atoms

46.0

Resources	Reference
CAS NUMBER	95761-91-4
NORMAN SUSDAT
FDA SRS	J92A81Y99T
PubChem	125846
ChemSpider	111920.0

Resources

Reference

CAS NUMBER

95761-91-4

NORMAN SUSDAT

FDA SRS

J92A81Y99T

PubChem

125846

ChemSpider

111920.0

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

CEFOTIAM HEXETIL

Structure

Physicochemical Descriptors

Cross References